ChemSpider 2D Image | 1-{2-[(3,4-Dichlorobenzyl)oxy]-2-phenylethyl}-1H-benzimidazole | C22H18Cl2N2O

1-{2-[(3,4-Dichlorobenzyl)oxy]-2-phenylethyl}-1H-benzimidazole

  • Molecular FormulaC22H18Cl2N2O
  • Average mass397.297 Da
  • Monoisotopic mass396.079620 Da
  • ChemSpider ID20560646

More details:

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

1-{2-[(3,4-Dichlorbenzyl)oxy]-2-phenylethyl}-1H-benzimidazol [German] [ACD/IUPAC Name]
1-{2-[(3,4-Dichlorobenzyl)oxy]-2-phenylethyl}-1H-benzimidazole [ACD/IUPAC Name]
1-{2-[(3,4-Dichlorobenzyl)oxy]-2-phényléthyl}-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-[2-[(3,4-dichlorophenyl)methoxy]-2-phenylethyl]- [ACD/Index Name]
1-(2-(3,4-dichlorobenzyloxy)-2-phenylethyl)-1H-benzo[d]imidazole
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL398402/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 548.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 285.3±32.9 °C
Index of Refraction: 1.629
Molar Refractivity: 111.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.73
ACD/LogD (pH 5.5): 6.19
ACD/BCF (pH 5.5): 28082.07
ACD/KOC (pH 5.5): 49982.91
ACD/LogD (pH 7.4): 6.28
ACD/BCF (pH 7.4): 34826.91
ACD/KOC (pH 7.4): 61987.96
Polar Surface Area: 27 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 45.9±7.0 dyne/cm
Molar Volume: 313.2±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-011  (Modified Grain method)
    Subcooled liquid VP: 2.66E-009 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):  0.01821
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0098132 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.622E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -7.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0257
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9213  (months      )
   Biowin4 (Primary Survey Model) :   2.9390  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3652
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1964
 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):  3.55E-007 Pa (2.66E-009 mm Hg)
  Log Koa (Koawin est  ): 13.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46 
       Octanol/air (Koa) model:  19.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.0231 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.598E+005
      Log Koc:  5.415 

 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 = 4.027 (BCF = 1.063e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.683E+006  hours   (1.118E+005 days)
    Half-Life from Model Lake : 2.927E+007  hours   (1.219E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  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       0.0357          4.07         1000       
   Water     2.5             1.44e+003    1000       
   Soil      38.3            2.88e+003    1000       
   Sediment  59.2            1.3e+004     0          
     Persistence Time: 4.22e+003 hr

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