C38H49NO7 1- Pyrrolidinedodecanoic acid, 2- [[bis(4-methoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-λ-oxo-, (2S,4R)- (ACI)

umkhiqizo

C38H49NO7 1- Pyrrolidinedodecanoic acid, 2- [[bis(4-methoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-λ-oxo-, (2S,4R)- (ACI)

Ulwazi Oluyisisekelo:


Imininingwane Yomkhiqizo

Omaka bomkhiqizo

Izici ezingokomzimba

Izici Zomzimba Eziyinhloko Inani Isimo
Isisindo samangqamuzana 631.80 -
Iphoyinti lokubilisa (elibikezelwe) 779.4±60.0 °C Cindezela: 760 Torr
Ukuminyana (Kubikezelwe) 1.154±0.06 g/cm3 Izinga lokushisa: 20 °C;Cindezela: 760 Torr
pKa (Kubikezelwe) 4.78±0.10 Izinga Le-Acidic Elikhulu: 25 °C

Amanye Amagama Nezihlonzi

I-Canonical AMAMOTHEKA O=C(O)CCCCCCCCCC(=O)N1CC(O)CC1COC(C=2C=CC=CC2)(C3=CC=C(OC)C=C3)C4=CC=C(OC)C= C4
I-Isomeric SMILES C(OC[C@H]1N(C(CCCCCCCCCCC(O)=O)=O)C[C@H](O)C1)(C2=CC=C(OC)C=C2)(C3 =CC=C(OC)C=C3)C4=CC=CC=C4
I-InChI
I-InChI=1S/C38H49NO7/c1-44-34-22-18-30(19-23-34)38(29-14-10-9-11-15-29,31-20-24-35(45-) 2)25-21-31)46-28-32-26-33(40)27-39(32) 36(41)16-12-7-5-3-4-6-8-13-17- 37(42)43/h9-11,14-15,18-25,32-33,40H,3-8,12-13,16-17,26-28H2,1-2H3,(H,42,43) )/t32-,33+/m0/s1
Ukhiye we-InchI
CEYLTMDXADTBEL-JHOUSYSJSA-N
1 Elinye Igama lale nto
(2S,4R)-2-[[Bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-λ-oxo-1-pyrrolidinedodecanoic acid (ACI)

Izakhiwo Ezibikezelwe

Izakhiwo ezitholakalayo
I-Biological
Amakhemikhali
Ukuminyana
I-Lipinski
Okuhlobene Nesakhiwo
Okushisayo

I-Biological

Impahla Inani Isimo Umthombo
I-Bioconcentration Factor 2.46 x 105 i-pH 1;Izinga lokushisa: 25 °C (1) ACD
I-Bioconcentration Factor 2.46 x 105 pH 2;Izinga lokushisa: 25 °C (1) ACD
I-Bioconcentration Factor 2.42 x 105 i-pH 3;Izinga lokushisa: 25 °C (1) ACD
I-Bioconcentration Factor 2.11 x 105 i-pH 4;Izinga lokushisa: 25 °C (1) ACD
I-Bioconcentration Factor 92400 pH 5;Izinga lokushisa: 25 °C (1) ACD
I-Bioconcentration Factor 14000 pH 6;Izinga lokushisa: 25 °C (1) ACD
I-Bioconcentration Factor 1510 pH 7;Izinga lokushisa: 25 °C (1) ACD
I-Bioconcentration Factor 192 pH 8;Izinga lokushisa: 25 °C (1) ACD
I-Bioconcentration Factor 58.6 pH 9;Izinga lokushisa: 25 °C (1) ACD
I-Bioconcentration Factor 45.3 pH 10;Izinga lokushisa: 25 °C (1) ACD

(1) Kubalwe kusetshenziswa i-Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Amakhemikhali

Impahla Inani Isimo Umthombo
Koc 2.52 x 105 i-pH 1;Izinga lokushisa: 25 °C (1) ACD
Koc 2.51 x 105 pH 2;Izinga lokushisa: 25 °C (1) ACD
Koc 2.47 x 105 i-pH 3;Izinga lokushisa: 25 °C (1) ACD
Koc 2.16 x 105 i-pH 4;Izinga lokushisa: 25 °C (1) ACD
Koc 94500 pH 5;Izinga lokushisa: 25 °C (1) ACD
Koc 14300 pH 6;Izinga lokushisa: 25 °C (1) ACD
Koc 1550 pH 7;Izinga lokushisa: 25 °C (1) ACD
Koc 196 pH 8;Izinga lokushisa: 25 °C (1) ACD
Koc 59.9 pH 9;Izinga lokushisa: 25 °C (1) ACD
Koc 46.3 pH 10;Izinga lokushisa: 25 °C (1) ACD
logD 7.40 i-pH 1;Izinga lokushisa: 25 °C (1) ACD

 

Impahla Inani Isimo Umthombo
logD 7.40 pH 2;Izinga lokushisa: 25 °C (1) ACD
logD 7.39 i-pH 3;Izinga lokushisa: 25 °C (1) ACD
logD 7.33 i-pH 4;Izinga lokushisa: 25 °C (1) ACD
logD 6.97 pH 5;Izinga lokushisa: 25 °C (1) ACD
logD 6.15 pH 6;Izinga lokushisa: 25 °C (1) ACD
logD 5.19 pH 7;Izinga lokushisa: 25 °C (1) ACD
logD 4.29 pH 8;Izinga lokushisa: 25 °C (1) ACD
logD 3.77 pH 9;Izinga lokushisa: 25 °C (1) ACD
logD 3.66 pH 10;Izinga lokushisa: 25 °C (1) ACD
logP 7.397±0.598 Izinga lokushisa: 25 °C (1) ACD
I-Mass Intrinsic Solubility 1.3 x 10-4 g/L Izinga lokushisa: 25 °C (1) ACD
I-Mass Solubility 1.3 x 10-4 g/L i-pH 1;Izinga lokushisa: 25 °C (1) ACD
I-Mass Solubility 1.3 x 10-4 g/L pH 2;Izinga lokushisa: 25 °C (1) ACD
I-Mass Solubility 1.3 x 10-4 g/L i-pH 3;Izinga lokushisa: 25 °C (1) ACD
I-Mass Solubility 1.5 x 10-4 g/L i-pH 4;Izinga lokushisa: 25 °C (1) ACD
I-Mass Solubility 3.5 x 10-4 g/L pH 5;Izinga lokushisa: 25 °C (1) ACD
I-Mass Solubility 2.3 x 10-3 g/L pH 6;Izinga lokushisa: 25 °C (1) ACD
I-Mass Solubility 0.021 g/L pH 7;Izinga lokushisa: 25 °C (1) ACD
I-Mass Solubility 0.17 g/L pH 8;Izinga lokushisa: 25 °C (1) ACD
I-Mass Solubility 0.55 g/L pH 9;Izinga lokushisa: 25 °C (1) ACD
I-Mass Solubility 0.69 g/L pH 10;Izinga lokushisa: 25 °C (1) ACD
I-Mass Solubility 1.3 x 10-3 g/L Amanzi Angakhiqiziwe pH 5.73;Izinga lokushisa: 25 °C (1) ACD
I-Molar Intrinsic Solubility 2.1 x 10-7 mol/L Izinga lokushisa: 25 °C (1) ACD
I-Molar Solubility 2.1 x 10-7 mol/L i-pH 1;Izinga lokushisa: 25 °C (1) ACD
I-Molar Solubility 2.1 x 10-7 mol/L pH 2;Izinga lokushisa: 25 °C (1) ACD
I-Molar Solubility 2.1 x 10-7 mol/L i-pH 3;Izinga lokushisa: 25 °C (1) ACD
I-Molar Solubility 2.4 x 10-7 mol/L i-pH 4;Izinga lokushisa: 25 °C (1) ACD
I-Molar Solubility 5.5 x 10-7 mol/L pH 5;Izinga lokushisa: 25 °C (1) ACD
I-Molar Solubility 3.6 x 10-6 mol/L pH 6;Izinga lokushisa: 25 °C (1) ACD
I-Molar Solubility 3.4 x 10-5 mol/L pH 7;Izinga lokushisa: 25 °C (1) ACD
I-Molar Solubility 2.7 x 10-4 mol/L pH 8;Izinga lokushisa: 25 °C (1) ACD
I-Molar Solubility 8.7 x 10-4 mol/L pH 9;Izinga lokushisa: 25 °C (1) ACD

 

Impahla Inani Isimo Umthombo
I-Molar Solubility 1.1 x 10-3 mol/L pH 10;Izinga lokushisa: 25 °C (1) ACD
I-Molar Solubility 2.1 x 10-6 mol/L Amanzi Angakhiqiziwe pH 5.73;Izinga lokushisa: 25 °C (1) ACD
Isisindo samangqamuzana 631.80    
pKa 4.78±0.10 Izinga Le-Acidic Elikhulu: 25 °C (1) ACD
pKa -2.31±0.60 Izinga Lokushisa Eziyisisekelo: 25 °C (1) ACD
I-Vapor Pressure 1.42 x 10-25 Torr Izinga lokushisa: 25 °C (1) ACD

(1) Kubalwe kusetshenziswa i-Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Ukuminyana

Impahla Inani Isimo Umthombo
Ukuminyana 1.154±0.06 g/cm3 Izinga lokushisa: 20 °C;Cindezela: 760 Torr (1) ACD
Ivolumu ye-Molar 547.3±3.0 cm3/mol Izinga lokushisa: 20 °C;Cindezela: 760 Torr (1) ACD

(1) Kubalwe kusetshenziswa i-Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

I-Lipinski

Impahla Inani Isimo Umthombo
Amabhondi Ashintshashintshayo Ngokukhululekile 20   (1) ACD
H Abamukelayo 8   (1) ACD
H Abaxhasi 2   (1) ACD
H Isamba Somnikeli/Umamukeli 10   (1) ACD
logP 7.397±0.598 Izinga lokushisa: 25 °C (1) ACD
Isisindo samangqamuzana 631.80    

(1) Kubalwe kusetshenziswa i-Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Okuhlobene Nesakhiwo

Impahla Inani

Isimo

Umthombo
Indawo ye-Polar Surface 106 A2 (1) ACD

(1) Kubalwe kusetshenziswa i-Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Okushisayo

Impahla Inani Isimo Umthombo
Iphuzu elibilayo 779.4±60.0 °C Cindezela: 760 Torr (1) ACD
I-Enthalpy ye-Vaporization 118.97±3.0 kJ/mol Cindezela: 760 Torr (1) ACD
I-Flash Point 425.2±32.9 °C   (1) ACD

(1) Kubalwe kusetshenziswa i-Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

I-Spectra ebikezelwe

I-Spectra iyatholakala
1H NMR
13C NMR


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