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

Molecular FormulaC₂₆H₂₃N₃O₃
Average mass425.479 Da
Monoisotopic mass425.173950 Da
ChemSpider ID11483555

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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 d'éthyle [French] [ACD/IUPAC Name]

139481-41-7 [RN]

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

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

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

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

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

[139481-41-7] [RN]

1214374-01-2 [RN]

1H-Benzimidazole-7-carboxylicacid,1-[(2-cyano[1,1-biphenyl]-4-yl)methyl]-2-ethoxy-,ethyl este

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1H-Benzimidazole-7-carboxylicacid,1-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-2-ethoxy-ethylester

3-(2'-CYANO- BIPHENYL-4-YLMETHYL)-2-ETHOXY-3H-BENZOIMIDAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

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

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

3-phenyl-1H-pyrazole-4-carbaldehyde;3-Phenylpyrazole-4-carbaldehyde

3-Phenyl-1H-Pyrazole-4-Carboxaldehyde

AGN-PC-00P8ED

BR-25407

CTK6G3416

DS-0460

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

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

ethyl 1-((2'-cyanobiphenyl-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate

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

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

Ethyl 1-[(2'-Cyano-[1,1'-biphenyl]-4-yl)methyl]-2-ethoxy-1H-benzoimidazole-7-carboxylate

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

ethyl 2-ethoxy-1-((2'-cyanobiphenyl-4-yl)methyl)-1h-benzimidazole-7-carboxylate

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

Ethyl -2-ethoxy-1-[[(2 inverted exclamation marka-cyanobiphenyl-4-yl) methyl] benzimidazole] -7-carboxylate

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

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

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

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

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

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

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

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

Ethyl-2-Ethoxy-1-[[(2'-Cyanobiphenyl-4-yl) Methyl] Benzimidazole]-7-Carboxylate

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

GYTTUVXCCHRIBA-UHFFFAOYSA-N

MFCD09030636 [MDL number]

QA-9233

sc-22923

SCHEMBL848507

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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:	637.5±65.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization:	94.2±3.0 kJ/mol
Flash Point:	339.4±34.3 °C
Index of Refraction:	1.612
Molar Refractivity:	124.4±0.5 cm³
#H bond acceptors:	6
#H bond donors:	0
#Freely Rotating Bonds:	9
#Rule of 5 Violations:	1

ACD/LogP:	5.98
ACD/LogD (pH 5.5):	5.35
ACD/BCF (pH 5.5):	6807.58
ACD/KOC (pH 5.5):	19023.76
ACD/LogD (pH 7.4):	5.37
ACD/BCF (pH 7.4):	7139.39
ACD/KOC (pH 7.4):	19951.01
Polar Surface Area:	77 Å²
Polarizability:	49.3±0.5 10^-24cm³
Surface Tension:	45.6±7.0 dyne/cm
Molar Volume:	357.5±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) =  6.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-014  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  0.002695
       log Kow used: 6.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017237 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.196E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.59  (KowWin est)
  Log Kaw used:  -10.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1581
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2586  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4747  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1913
   Biowin6 (MITI Non-Linear Model):   0.0251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0217
 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):  1.49E-009 Pa (1.12E-011 mm Hg)
  Log Koa (Koawin est  ): 17.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+003 
       Octanol/air (Koa) model:  7.41E+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 =  42.4719 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.022 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    :  2.034E+005
      Log Koc:  5.308 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.378 (BCF = 2.387e+004)
       log Kow used: 6.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.834E+009  hours   (1.597E+008 days)
    Half-Life from Model Lake : 4.183E+010  hours   (1.743E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.55  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.77  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       0.0498          6.04         1000       
   Water     2.32            900          1000       
   Soil      35.9            1.8e+003     1000       
   Sediment  61.7            8.1e+003     0          
     Persistence Time: 3.26e+003 hr

Click to predict properties on the Chemicalize site

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

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