ChemSpider 2D Image | (2E)-3-{2-[(2,4-Dichlorobenzyl)oxy]-3-methoxyphenyl}-2-(5-methyl-1H-benzimidazol-2-yl)acrylonitrile | C25H19Cl2N3O2

(2E)-3-{2-[(2,4-Dichlorobenzyl)oxy]-3-methoxyphenyl}-2-(5-methyl-1H-benzimidazol-2-yl)acrylonitrile

  • Molecular FormulaC25H19Cl2N3O2
  • Average mass464.343 Da
  • Monoisotopic mass463.085419 Da
  • ChemSpider ID4449319

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-{2-[(2,4-Dichlorbenzyl)oxy]-3-methoxyphenyl}-2-(6-methyl-1H-benzimidazol-2-yl)acrylonitril [German] [ACD/IUPAC Name]
(2E)-3-{2-[(2,4-Dichlorobenzyl)oxy]-3-methoxyphenyl}-2-(5-methyl-1H-benzimidazol-2-yl)acrylonitrile
(2E)-3-{2-[(2,4-Dichlorobenzyl)oxy]-3-methoxyphenyl}-2-(6-methyl-1H-benzimidazol-2-yl)acrylonitrile [ACD/IUPAC Name]
(2E)-3-{2-[(2,4-Dichlorobenzyl)oxy]-3-méthoxyphényl}-2-(6-méthyl-1H-benzimidazol-2-yl)acrylonitrile [French] [ACD/IUPAC Name]
1H-benzimidazole-2-acetonitrile, α-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylene]-5-methyl-, (αE)-
1H-Benzimidazole-2-acetonitrile, α-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylene]-6-methyl-, (αE)- [ACD/Index Name]
(2E)-3-{2-[(2,4-dichlorobenzyl)oxy]-3-methoxyphenyl}-2-(5-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
(E)-3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
3-{2-[(2,4-dichlorobenzyl)oxy]-3-methoxyphenyl}-2-(5-methyl-1H-benzimidazol-2-yl)acrylonitrile
331867-89-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1578/0068673 [DBID]
AG-205/11559150 [DBID]
BAS 00653062 [DBID]
ZINC08407139 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 657.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.8±3.0 kJ/mol
    Flash Point: 351.3±34.3 °C
    Index of Refraction: 1.687
    Molar Refractivity: 129.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.16
    ACD/LogD (pH 5.5): 6.40
    ACD/BCF (pH 5.5): 41069.03
    ACD/KOC (pH 5.5): 66613.63
    ACD/LogD (pH 7.4): 6.47
    ACD/BCF (pH 7.4): 48296.60
    ACD/KOC (pH 7.4): 78336.70
    Polar Surface Area: 71 Å2
    Polarizability: 51.4±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 340.4±3.0 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):  680.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-016  (Modified Grain method)
    Subcooled liquid VP: 5.7E-013 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) =  0.00073226 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 :   3.21E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.068E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.03  (KowWin est)
  Log Kaw used:  -12.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7871
   Biowin2 (Non-Linear Model)     :   0.8911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4863  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8676  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1285
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0035
 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):  7.6E-011 Pa (5.7E-013 mm Hg)
  Log Koa (Koawin est  ): 18.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95E+004 
       Octanol/air (Koa) model:  2E+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 =  99.7775 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.286 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    :  7.58E+005
      Log Koc:  5.880 

 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:  3.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.93E+011  hours   (1.638E+010 days)
    Half-Life from Model Lake : 4.288E+012  hours   (1.787E+011 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       0.00552         2.3          1000       
   Water     1.34            4.32e+003    1000       
   Soil      54.1            8.64e+003    1000       
   Sediment  44.6            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

    Click to predict properties on the Chemicalize site


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