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ChemSpider 2D Image | 2-{4-[(3-Chlorobenzyl)oxy]phenyl}-1-cyclopentyl-1H-benzimidazole-5-carboxylic acid | C26H23ClN2O3

2-{4-[(3-Chlorobenzyl)oxy]phenyl}-1-cyclopentyl-1H-benzimidazole-5-carboxylic acid

  • Molecular FormulaC26H23ClN2O3
  • Average mass446.925 Da
  • Monoisotopic mass446.139709 Da
  • ChemSpider ID8379542

More details:

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

1H-Benzimidazole-5-carboxylic acid, 2-[4-[(3-chlorophenyl)methoxy]phenyl]-1-cyclopentyl- [ACD/Index Name]
2-{4-[(3-Chlorbenzyl)oxy]phenyl}-1-cyclopentyl-1H-benzimidazol-5-carbonsäure [German] [ACD/IUPAC Name]
2-{4-[(3-Chlorobenzyl)oxy]phenyl}-1-cyclopentyl-1H-benzimidazole-5-carboxylic acid [ACD/IUPAC Name]
Acide 2-{4-[(3-chlorobenzyl)oxy]phényl}-1-cyclopentyl-1H-benzimidazole-5-carboxylique [French] [ACD/IUPAC Name]
2-(4-(3-chlorobenzyloxy)phenyl)-1-cyclopentyl-1H-benzo[d]imidazole-5-carboxylic acid
2-[4-(3-Chloro-benzyloxy)-phenyl]-1-cyclopentyl-1H-benzoimidazole-5-carboxylic acid
CHEMBL208221

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

AIDS349621 [DBID]
AIDS-349621 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 678.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.6±3.0 kJ/mol
Flash Point: 364.0±34.3 °C
Index of Refraction: 1.667
Molar Refractivity: 124.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.47
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 541.30
ACD/KOC (pH 5.5): 931.61
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 40.18
ACD/KOC (pH 7.4): 69.15
Polar Surface Area: 64 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 52.1±7.0 dyne/cm
Molar Volume: 334.1±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) =  7.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-015  (Modified Grain method)
    Subcooled liquid VP: 1.57E-012 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):  0.0004665
       log Kow used: 7.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00020721 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.320E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.64  (KowWin est)
  Log Kaw used:  -11.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6611
   Biowin2 (Non-Linear Model)     :   0.3357
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0346  (months      )
   Biowin4 (Primary Survey Model) :   3.1224  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0869
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6203
 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):  2.09E-010 Pa (1.57E-012 mm Hg)
  Log Koa (Koawin est  ): 19.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E+004 
       Octanol/air (Koa) model:  4.48E+006 
   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 =  43.2305 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.969 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    :  3.536E+005
      Log Koc:  5.548 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.000 (BCF = 10)
       log Kow used: 7.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.112E+010  hours   (8.801E+008 days)
    Half-Life from Model Lake : 2.304E+011  hours   (9.601E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.0336          5.94         1000       
   Water     1.33            1.44e+003    1000       
   Soil      34.9            2.88e+003    1000       
   Sediment  63.7            1.3e+004     0          
     Persistence Time: 5.18e+003 hr

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