ChemSpider 2D Image | 2-[4-(Benzyloxy)phenyl]-1-cyclohexyl-1H-benzimidazole-5-carboxylic acid | C27H26N2O3

2-[4-(Benzyloxy)phenyl]-1-cyclohexyl-1H-benzimidazole-5-carboxylic acid

  • Molecular FormulaC27H26N2O3
  • Average mass426.507 Da
  • Monoisotopic mass426.194336 Da
  • ChemSpider ID429906

More details:






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

1H-Benzimidazole-5-carboxylic acid, 1-cyclohexyl-2-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
2-[4-(Benzyloxy)phenyl]-1-cyclohexyl-1H-benzimidazol-5-carbonsäure [German] [ACD/IUPAC Name]
2-[4-(Benzyloxy)phenyl]-1-cyclohexyl-1H-benzimidazole-5-carboxylic acid [ACD/IUPAC Name]
Acide 2-[4-(benzyloxy)phényl]-1-cyclohexyl-1H-benzimidazole-5-carboxylique [French] [ACD/IUPAC Name]
2-(4-(benzyloxy)phenyl)-1-cyclohexyl-1H-benzo[d]imidazole-5-carboxylic acid
CHEMBL379677
JTK-109

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

AIDS114974 [DBID]
AIDS-114974 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 666.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.0±3.0 kJ/mol
Flash Point: 357.0±34.3 °C
Index of Refraction: 1.650
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: 7.44
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 446.72
ACD/KOC (pH 5.5): 813.07
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 33.00
ACD/KOC (pH 7.4): 60.06
Polar Surface Area: 64 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 340.9±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) =  7.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-015  (Modified Grain method)
    Subcooled liquid VP: 2.26E-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):  0.0008476
       log Kow used: 7.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00045411 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.907E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.49  (KowWin est)
  Log Kaw used:  -11.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9814
   Biowin2 (Non-Linear Model)     :   0.9684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3084  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3221  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1694
   Biowin6 (MITI Non-Linear Model):   0.0253
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2153
 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):  3.01E-010 Pa (2.26E-012 mm Hg)
  Log Koa (Koawin est  ): 18.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E+003 
       Octanol/air (Koa) model:  1.77E+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 =  49.1717 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.610 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    :  4.026E+005
      Log Koc:  5.605 

 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: 7.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.152E+010  hours   (4.798E+008 days)
    Half-Life from Model Lake : 1.256E+011  hours   (5.234E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0493          5.22         1000       
   Water     1.87            900          1000       
   Soil      32.5            1.8e+003     1000       
   Sediment  65.5            8.1e+003     0          
     Persistence Time: 3.36e+003 hr




                    

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