ChemSpider 2D Image | (2E)-2-(5-Methyl-1H-benzimidazol-2-yl)-3-(3-phenyl-1H-pyrazol-4-yl)acrylonitrile | C20H15N5

(2E)-2-(5-Methyl-1H-benzimidazol-2-yl)-3-(3-phenyl-1H-pyrazol-4-yl)acrylonitrile

  • Molecular FormulaC20H15N5
  • Average mass325.367 Da
  • Monoisotopic mass325.132751 Da
  • ChemSpider ID4449726

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(5-Methyl-1H-benzimidazol-2-yl)-3-(3-phenyl-1H-pyrazol-4-yl)acrylonitrile
(2E)-2-(5-Methyl-1H-benzimidazol-2-yl)-3-(5-phenyl-1H-pyrazol-4-yl)acrylonitril [German] [ACD/IUPAC Name]
(2E)-2-(5-Methyl-1H-benzimidazol-2-yl)-3-(5-phenyl-1H-pyrazol-4-yl)acrylonitrile [ACD/IUPAC Name]
(2E)-2-(5-Méthyl-1H-benzimidazol-2-yl)-3-(5-phényl-1H-pyrazol-4-yl)acrylonitrile [French] [ACD/IUPAC Name]
1H-benzimidazole-2-acetonitrile, 5-methyl-α-[(3-phenyl-1H-pyrazol-4-yl)methylene]-, (αE)-
1H-Benzimidazole-2-acetonitrile, 6-methyl-α-[(5-phenyl-1H-pyrazol-4-yl)methylene]-, (αE)- [ACD/Index Name]
(2E)-2-(5-methyl-1H-benzimidazol-2-yl)-3-(3-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile
2-(5-methyl-1H-benzimidazol-2-yl)-3-(3-phenyl-1H-pyrazol-4-yl)acrylonitrile
2-(5-Methyl-1H-benzoimidazol-2-yl)-3-(3-phenyl-1H-pyrazol-4-yl)-acrylonitrile

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

A1800/0076122 [DBID]
BAS 00652994 [DBID]
ZINC04457912 [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: 659.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.1±3.0 kJ/mol
Flash Point: 188.2±19.5 °C
Index of Refraction: 1.745
Molar Refractivity: 99.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 503.77
ACD/KOC (pH 5.5): 2828.22
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 611.66
ACD/KOC (pH 7.4): 3433.92
Polar Surface Area: 81 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 72.0±3.0 dyne/cm
Molar Volume: 244.7±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.14E-015  (Modified Grain method)
    Subcooled liquid VP: 4.21E-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):  8.395
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6224 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 :   1.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.131E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -13.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0824
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3449  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2495  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0626
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2499
 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):  5.61E-010 Pa (4.21E-012 mm Hg)
  Log Koa (Koawin est  ): 16.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34E+003 
       Octanol/air (Koa) model:  9.14E+003 
   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 = 102.1536 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.256 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    :  3.021E+004
      Log Koc:  4.480 

 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 = 1.780 (BCF = 60.27)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.689E+011  hours   (4.037E+010 days)
    Half-Life from Model Lake : 1.057E+013  hours   (4.404E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.00337         2.25         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.465           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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