ChemSpider 2D Image | 2-(1H-Benzoimidazol-2-yl)-3-(4-dimethylamino-phenyl)-acrylonitrile | C18H16N4

2-(1H-Benzoimidazol-2-yl)-3-(4-dimethylamino-phenyl)-acrylonitrile

  • Molecular FormulaC18H16N4
  • Average mass288.346 Da
  • Monoisotopic mass288.137512 Da
  • ChemSpider ID4653711

  • 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-[4-(dimethylamino)phenyl]acrylonitril [German] [ACD/IUPAC Name]
(2E)-2-(1H-Benzimidazol-2-yl)-3-[4-(dimethylamino)phenyl]acrylonitrile [ACD/IUPAC Name]
(2E)-2-(1H-Benzimidazol-2-yl)-3-[4-(diméthylamino)phényl]acrylonitrile [French] [ACD/IUPAC Name]
1H-Benzimidazole-2-acetonitrile, α-[[4-(dimethylamino)phenyl]methylene]-, (αE)- [ACD/Index Name]
2-(1H-Benzoimidazol-2-yl)-3-(4-dimethylamino-phenyl)-acrylonitrile
(2E)-2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
(2E)-2-benzimidazol-2-yl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
(E)-2-(1H-benzo[d]imidazol-2-yl)-3-(4-(dimethylamino)phenyl)acrylonitrile
(E)-2-(1H-Benzoimidazol-2-yl)-3-(4-dimethylamino-phenyl)-acrylonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04135531 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 533.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 276.3±32.9 °C
    Index of Refraction: 1.729
    Molar Refractivity: 91.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.47
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 693.44
    ACD/KOC (pH 5.5): 3551.69
    ACD/LogD (pH 7.4): 4.15
    ACD/BCF (pH 7.4): 844.92
    ACD/KOC (pH 7.4): 4327.54
    Polar Surface Area: 56 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 64.3±3.0 dyne/cm
    Molar Volume: 229.5±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-011  (Modified Grain method)
    Subcooled liquid VP: 3.73E-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):  20.48
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.61 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 :   2.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.520E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -10.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7120
   Biowin2 (Non-Linear Model)     :   0.7917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2248  (months      )
   Biowin4 (Primary Survey Model) :   3.0785  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0861
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2349
 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):  4.97E-007 Pa (3.73E-009 mm Hg)
  Log Koa (Koawin est  ): 13.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03 
       Octanol/air (Koa) model:  21.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 250.2792 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.513 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3834
      Log Koc:  3.584 

 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 = 1.627 (BCF = 42.33)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.336E+009  hours   (1.39E+008 days)
    Half-Life from Model Lake :  3.64E+010  hours   (1.516E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.000533        0.98         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.281           1.3e+004     0          
     Persistence Time: 2.65e+003 hr

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