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Methyl 1-[(2'-cyano-4-biphenylyl)methyl]-2-ethoxy-1H-benzimidazole-7-carboxylate

Molecular FormulaC₂₅H₂₁N₃O₃
Average mass411.453 Da
Monoisotopic mass411.158295 Da
ChemSpider ID10798472

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Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-[(2'-Cyano-4-biphénylyl)méthyl]-2-éthoxy-1H-benzimidazole-7-carboxylate de méthyle [French] [ACD/IUPAC Name]

139481-44-0 [RN]

1H-Benzimidazole-7-carboxylic acid, 1-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-2-ethoxy-, methyl ester [ACD/Index Name]

6354024 [Beilstein]

Methyl 1-[(2'-cyano-4-biphenylyl)methyl]-2-ethoxy-1H-benzimidazole-7-carboxylate [ACD/IUPAC Name]

Methyl 1-[(2'-cyanobiphenyl-4-yl)methyl]-2-ethoxy-1H-benzimidazole-7-carboxylate

Methyl-1-[(2'-cyan-4-biphenylyl)methyl]-2-ethoxy-1H-benzimidazol-7-carboxylat [German] [ACD/IUPAC Name]

T56 BN DNJ B1R DR BCN&& CO2 IVO1 [WLN]

(S)-tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;(S)-1-Boc-2-(Hydroxymethyl)piperidine

[139481-44-0] [RN]

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1-(2-cyanobiphenyl-4-yl-Methyl)- 2-ethoxybenziMidazole-7-carboxylic acid ethyl ester

1-[(2-cyano-1,1-biphenyl-4-yl)methyl]-2-ethoxy-7-benzimidazolecarboxylic acid methyl ester

1-[(2'-Cyano-1,1'-biphenyl-4-yl)methyl]-2-ethoxy-d5-7-benzimidazolecarboxylic Acid Methyl Ester

1794783-33-7 [RN]

1H-BENZIMIDAZOLE-7-CARBOXYLIC ACID, 1-[(2'-CYANO[1,1'-BIPHENYL]-4-YL)METHYL]-2-ETHOXY-METHYL ESTER

3-(2`-cyano-biphenyl-4-ylmethyl)-2-ethoxy-3h-benzoimidazole-4-carboxylic acid methyl ester

3-(2-cyano-biphenyl-4-ylmethyl)-2-ethoxy-3h-benzoimidazole-4-carboxylic acid methyl ester

3-(2'-Cyano-biphenyl-4-ylmethyl)-2-ethoxy-3H-benzoimidazole-4-carboxylic acid methyl ester

3-[[4-(2-Cyanophenyl)phenyl]methyl]-2-ethoxy-4-benzimidazolecarboxylic acid methyl ester

Azilsartan [INN] [USAN] [Wiki]

DS-18467

methyl 1-((2-cyano-[1,1-biphenyl]-4-yl)methyl)-2-ethoxy-1h-benzo[d]imidazole-7-carboxylate

Methyl 1-((2''-cyano-[1,1''-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate

'Methyl 1-((2''-cyano-[1,1''-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate'

methyl 1-({2'-cyano-[1,1'-biphenyl]-4-yl}methyl)-2-ethoxy-1H-1,3-benzodiazole-7-carboxylate

Methyl 1-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-2-ethoxy-1H-benzimidazole-7-carboxylate

Methyl 1-[(2'-cyanobiphenyl-4-yl)methyl]-2-ethoxy-

methyl 1-[(2-cyanobiphenyl-4-yl)methyl]-2-ethoxy-1h-benzimidazole-7-carboxylate

Methyl 1-[(2'-cyanobiphenyl-4-yl)methyl]-2-ethoxybenzimidazole-7-carboxylate

methyl 1-{[4-(2-cyanophenyl)phenyl]methyl}-2-ethoxy-1H-1,3-benzodiazole-7-carboxylate

Methyl 1-{[4-(2-cyanophenyl)phenyl]methyl}-2-ethoxybenzimidazole-7-carboxylate

methyl 3-({2'-cyano-[1,1'-biphenyl]-4-yl}methyl)-2-ethoxy-1,3-benzodiazole-4-carboxylate

methyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate

Methyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethoxy-benzimidazole-4-carboxylate

METHYL 3-{[4-(2-CYANOPHENYL)PHENYL]METHYL}-2-ETHOXY-1,3-BENZODIAZOLE-4-CARBOXYLATE

Methyl1-[(2’-cyanobiphenyl-4-yl)methyl]-2-ethoxy-1H-benzimidazole-7-carboxylate

Methyl1-[(2'-cyanobiphenyl-4-yl)methyl]-2-ethoxy-benzimidazole-7-carboxylate

MFCD09031384 [MDL number]

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:	1.2±0.1 g/cm³
Boiling Point:	630.4±65.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization:	93.2±3.0 kJ/mol
Flash Point:	335.1±34.3 °C
Index of Refraction:	1.619
Molar Refractivity:	119.8±0.5 cm³
#H bond acceptors:	6
#H bond donors:	0
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	1

ACD/LogP:	5.45
ACD/LogD (pH 5.5):	5.17
ACD/BCF (pH 5.5):	4989.28
ACD/KOC (pH 5.5):	15256.37
ACD/LogD (pH 7.4):	5.19
ACD/BCF (pH 7.4):	5201.01
ACD/KOC (pH 7.4):	15903.80
Polar Surface Area:	77 Å²
Polarizability:	47.5±0.5 10^-24cm³
Surface Tension:	46.2±7.0 dyne/cm
Molar Volume:	341.5±7.0 cm³

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-014  (Modified Grain method)
    Subcooled liquid VP: 2.25E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.008661
       log Kow used: 6.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0057401 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.982E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.10  (KowWin est)
  Log Kaw used:  -11.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1647
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2896  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1836
   Biowin6 (MITI Non-Linear Model):   0.0245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0043
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3E-009 Pa (2.25E-011 mm Hg)
  Log Koa (Koawin est  ): 17.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+003 
       Octanol/air (Koa) model:  3.19E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6134 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.160 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.103E+005
      Log Koc:  5.043 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.000 (BCF = 9991)
       log Kow used: 6.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.011E+009  hours   (2.088E+008 days)
    Half-Life from Model Lake : 5.467E+010  hours   (2.278E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.54  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0372          6.32         1000       
   Water     3.22            900          1000       
   Soil      42.7            1.8e+003     1000       
   Sediment  54              8.1e+003     0          
     Persistence Time: 3.1e+003 hr

Click to predict properties on the Chemicalize site

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Methyl 1-[(2'-cyano-4-biphenylyl)methyl]-2-ethoxy-1H-benzimidazole-7-carboxylate

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