ChemSpider 2D Image | (2E)-2-(1H-Benzimidazol-2-yl)-3-(3-bromo-4,5-dimethoxyphenyl)acrylonitrile | C18H14BrN3O2

(2E)-2-(1H-Benzimidazol-2-yl)-3-(3-bromo-4,5-dimethoxyphenyl)acrylonitrile

  • Molecular FormulaC18H14BrN3O2
  • Average mass384.227 Da
  • Monoisotopic mass383.026947 Da
  • ChemSpider ID4671238
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-(1H-Benzimidazol-2-yl)-3-(3-brom-4,5-dimethoxyphenyl)acrylonitril [German] [ACD/IUPAC Name]
(2E)-2-(1H-Benzimidazol-2-yl)-3-(3-bromo-4,5-dimethoxyphenyl)acrylonitrile [ACD/IUPAC Name]
(2E)-2-(1H-Benzimidazol-2-yl)-3-(3-bromo-4,5-diméthoxyphényl)acrylonitrile [French] [ACD/IUPAC Name]
1H-Benzimidazole-2-acetonitrile, α-[(3-bromo-4,5-dimethoxyphenyl)methylene]-, (αE)- [ACD/Index Name]
(2E)-2-(1H-benzimidazol-2-yl)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
(2E)-2-benzimidazol-2-yl-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
(E)-2-(1H-benzimidazol-2-yl)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
2-(1H-Benzoimidazol-2-yl)-3-(3-bromo-4,5-dimethoxy-phenyl)-acrylonitrile
331957-24-5 [RN]
LYMDTJVURVIFIE-KPKJPENVSA-N

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

AG-690/11662030 [DBID]
BAS 00672620 [DBID]
ZINC04725956 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 570.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 298.8±32.9 °C
Index of Refraction: 1.695
Molar Refractivity: 98.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1350.47
ACD/KOC (pH 5.5): 5917.88
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1464.36
ACD/KOC (pH 7.4): 6416.96
Polar Surface Area: 71 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 255.7±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-012  (Modified Grain method)
    Subcooled liquid VP: 2.82E-010 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):  2.708
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2717 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 :   2.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.942E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -11.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0251
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0154  (months      )
   Biowin4 (Primary Survey Model) :   3.2289  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2543
   Biowin6 (MITI Non-Linear Model):   0.0324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3869
 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):  3.76E-008 Pa (2.82E-010 mm Hg)
  Log Koa (Koawin est  ): 15.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  79.8 
       Octanol/air (Koa) model:  550 
   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 =  60.4176 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.124 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    :  7038
      Log Koc:  3.847 

 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 = 1.902 (BCF = 79.77)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.38E+010  hours   (1.825E+009 days)
    Half-Life from Model Lake : 4.779E+011  hours   (1.991E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.000669        3.56         1000       
   Water     9.48            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.603           1.3e+004     0          
     Persistence Time: 2.79e+003 hr




                    

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