ChemSpider 2D Image | (2Z)-2-(1H-Benzimidazol-2-yl)-3-{3-[4-(3-methylbutoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}acrylonitrile | C30H27N5O

(2Z)-2-(1H-Benzimidazol-2-yl)-3-{3-[4-(3-methylbutoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}acrylonitrile

  • Molecular FormulaC30H27N5O
  • Average mass473.568 Da
  • Monoisotopic mass473.221558 Da
  • ChemSpider ID12233047

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-(1H-Benzimidazol-2-yl)-3-{3-[4-(3-methylbutoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}acrylonitril [German] [ACD/IUPAC Name]
(2Z)-2-(1H-Benzimidazol-2-yl)-3-{3-[4-(3-methylbutoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}acrylonitrile [ACD/IUPAC Name]
(2Z)-2-(1H-Benzimidazol-2-yl)-3-{3-[4-(3-méthylbutoxy)phényl]-1-phényl-1H-pyrazol-4-yl}acrylonitrile [French] [ACD/IUPAC Name]
1H-Benzimidazole-2-acetonitrile, α-[[3-[4-(3-methylbutoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl]methylene]-, (αZ)- [ACD/Index Name]
(2Z)-2-(1H-1,3-benzodiazol-2-yl)-3-{3-[4-(3-methylbutoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}prop-2-enenitrile
(2Z)-2-(1H-benzimidazol-2-yl)-3-{3-[4-(3-methylbutoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}prop-2-enenitrile
(2Z)-2-benzimidazol-2-yl-3-{3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl}prop-2-enenitrile
(Z)-2-(1H-benzimidazol-2-yl)-3-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile

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

Density: 1.2±0.1 g/cm3
Boiling Point: 702.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.8±3.0 kJ/mol
Flash Point: 378.7±35.7 °C
Index of Refraction: 1.642
Molar Refractivity: 144.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.77
ACD/LogD (pH 5.5): 6.19
ACD/BCF (pH 5.5): 29384.91
ACD/KOC (pH 5.5): 53811.96
ACD/LogD (pH 7.4): 6.22
ACD/BCF (pH 7.4): 31545.72
ACD/KOC (pH 7.4): 57769.01
Polar Surface Area: 80 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 46.8±7.0 dyne/cm
Molar Volume: 398.8±7.0 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) =  6.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  748.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-018  (Modified Grain method)
    Subcooled liquid VP: 8.39E-015 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):  0.001928
       log Kow used: 6.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010937 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 :   6.59E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.987E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.41  (KowWin est)
  Log Kaw used:  -16.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0891
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0341  (months      )
   Biowin4 (Primary Survey Model) :   3.1813  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2597
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4503
 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):  1.12E-012 Pa (8.39E-015 mm Hg)
  Log Koa (Koawin est  ): 22.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E+006 
       Octanol/air (Koa) model:  2.34E+010 
   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 = 104.4281 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.229 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    :  4.864E+006
      Log Koc:  6.687 

 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 = 4.235 (BCF = 1.719e+004)
       log Kow used: 6.41 (estimated)

 Volatilization from Water:
    Henry LC:  6.59E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.933E+015  hours   (8.056E+013 days)
    Half-Life from Model Lake : 2.109E+016  hours   (8.788E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              93.30  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.52  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       0.000443        2.21         1000       
   Water     1.7             1.44e+003    1000       
   Soil      45.4            2.88e+003    1000       
   Sediment  52.9            1.3e+004     0          
     Persistence Time: 5.72e+003 hr

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