ChemSpider 2D Image | (2E)-2-(1H-Benzimidazol-2-yl)-3-[3-methyl-4-(1-pyrrolidinyl)phenyl]acrylonitrile | C21H20N4

(2E)-2-(1H-Benzimidazol-2-yl)-3-[3-methyl-4-(1-pyrrolidinyl)phenyl]acrylonitrile

  • Molecular FormulaC21H20N4
  • Average mass328.410 Da
  • Monoisotopic mass328.168793 Da
  • ChemSpider ID2214351

  • 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-methyl-4-(1-pyrrolidinyl)phenyl]acrylonitril [German] [ACD/IUPAC Name]
(2E)-2-(1H-Benzimidazol-2-yl)-3-[3-methyl-4-(1-pyrrolidinyl)phenyl]acrylonitrile [ACD/IUPAC Name]
(2E)-2-(1H-Benzimidazol-2-yl)-3-[3-méthyl-4-(1-pyrrolidinyl)phényl]acrylonitrile [French] [ACD/IUPAC Name]
(2E)-2-(1H-Benzimidazol-2-yl)-3-[3-methyl-4-(pyrrolidin-1-yl)phenyl]acrylonitrile
1H-Benzimidazole-2-acetonitrile, α-[[3-methyl-4-(1-pyrrolidinyl)phenyl]methylene]-, (αE)- [ACD/Index Name]
(2E)-2-(1H-benzimidazol-2-yl)-3-[3-methyl-4-(pyrrolidin-1-yl)phenyl]prop-2-enenitrile
(E)-2-(1H-benzimidazol-2-yl)-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
2-(1H-Benzoimidazol-2-yl)-3-(3-methyl-4-pyrrolidin-1-yl-phenyl)-acrylonitrile
471288-15-0 [RN]

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

BAS 06613694 [DBID]
ZINC04450083 [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: 581.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 305.5±32.9 °C
    Index of Refraction: 1.707
    Molar Refractivity: 102.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.01
    ACD/LogD (pH 5.5): 4.63
    ACD/BCF (pH 5.5): 1864.25
    ACD/KOC (pH 5.5): 7252.37
    ACD/LogD (pH 7.4): 4.71
    ACD/BCF (pH 7.4): 2224.52
    ACD/KOC (pH 7.4): 8653.93
    Polar Surface Area: 56 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 65.5±3.0 dyne/cm
    Molar Volume: 262.4±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.68E-013  (Modified Grain method)
    Subcooled liquid VP: 2.66E-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):  0.7343
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6158 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 :   2.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.697E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -10.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7476
   Biowin2 (Non-Linear Model)     :   0.7930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0614  (months      )
   Biowin4 (Primary Survey Model) :   2.9522  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0940
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8321
 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-008 Pa (2.66E-010 mm Hg)
  Log Koa (Koawin est  ): 15.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  84.6 
       Octanol/air (Koa) model:  646 
   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 = 232.2739 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 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    :  2.629E+004
      Log Koc:  4.420 

 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 = 2.718 (BCF = 522.2)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.145E+009  hours   (1.727E+008 days)
    Half-Life from Model Lake : 4.521E+010  hours   (1.884E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.00514         1.05         1000       
   Water     8.6             1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  7.39            1.3e+004     0          
     Persistence Time: 2.71e+003 hr

    Click to predict properties on the Chemicalize site


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