ChemSpider 2D Image | (2E)-3-{4-[(2,4-Dichlorobenzyl)oxy]-3-methoxyphenyl}-2-(1-methyl-1H-benzimidazol-2-yl)acrylonitrile | C25H19Cl2N3O2

(2E)-3-{4-[(2,4-Dichlorobenzyl)oxy]-3-methoxyphenyl}-2-(1-methyl-1H-benzimidazol-2-yl)acrylonitrile

  • Molecular FormulaC25H19Cl2N3O2
  • Average mass464.343 Da
  • Monoisotopic mass463.085419 Da
  • ChemSpider ID4648839

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-{4-[(2,4-Dichlorbenzyl)oxy]-3-methoxyphenyl}-2-(1-methyl-1H-benzimidazol-2-yl)acrylonitril [German] [ACD/IUPAC Name]
(2E)-3-{4-[(2,4-Dichlorobenzyl)oxy]-3-methoxyphenyl}-2-(1-methyl-1H-benzimidazol-2-yl)acrylonitrile [ACD/IUPAC Name]
(2E)-3-{4-[(2,4-Dichlorobenzyl)oxy]-3-méthoxyphényl}-2-(1-méthyl-1H-benzimidazol-2-yl)acrylonitrile [French] [ACD/IUPAC Name]
1H-Benzimidazole-2-acetonitrile, α-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylene]-1-methyl-, (αE)- [ACD/Index Name]
(2E)-3-{4-[(2,4-dichlorobenzyl)oxy]-3-methoxyphenyl}-2-(1-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
(2E)-3-{4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl}-2-(1-methyl-1H-1,3-benzodiazol-2-yl)prop-2-enenitrile
(2E)-3-{4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl}-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
(E)-3-(4-((2,4-dichlorobenzyl)oxy)-3-methoxyphenyl)-2-(1-methyl-1H-benzo[d]imidazol-2-yl)acrylonitrile
(E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
469871-12-3 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 649.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 346.3±34.3 °C
Index of Refraction: 1.624
Molar Refractivity: 128.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.76
ACD/LogD (pH 5.5): 6.09
ACD/BCF (pH 5.5): 24605.61
ACD/KOC (pH 5.5): 47357.14
ACD/LogD (pH 7.4): 6.12
ACD/BCF (pH 7.4): 26505.47
ACD/KOC (pH 7.4): 51013.71
Polar Surface Area: 60 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 45.5±7.0 dyne/cm
Molar Volume: 362.8±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) =  6.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-014  (Modified Grain method)
    Subcooled liquid VP: 6.33E-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):  0.004625
       log Kow used: 6.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011715 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.334E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.03  (KowWin est)
  Log Kaw used:  -11.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7325
   Biowin2 (Non-Linear Model)     :   0.8212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5612  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9361  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1614
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8067
 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):  8.44E-010 Pa (6.33E-012 mm Hg)
  Log Koa (Koawin est  ): 17.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55E+003 
       Octanol/air (Koa) model:  1.04E+005 
   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 =  73.0762 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.756 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.260000 E-17 cm3/molecule-sec
      Half-Life =     0.910 Days (at 7E11 mol/cm3)
      Half-Life =     21.829 Hrs
   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    :  7.738E+005
      Log Koc:  5.889 

 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 = 3.945 (BCF = 8820)
       log Kow used: 6.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.032E+010  hours   (8.465E+008 days)
    Half-Life from Model Lake : 2.216E+011  hours   (9.235E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.51  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       0.00764         3.03         1000       
   Water     1.35            4.32e+003    1000       
   Soil      53.7            8.64e+003    1000       
   Sediment  45              3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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