ChemSpider 2D Image | (2Z)-3-{3-[4-(Allyloxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}-2-(1-methyl-1H-benzimidazol-2-yl)acrylonitrile | C29H23N5O

(2Z)-3-{3-[4-(Allyloxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}-2-(1-methyl-1H-benzimidazol-2-yl)acrylonitrile

  • Molecular FormulaC29H23N5O
  • Average mass457.526 Da
  • Monoisotopic mass457.190247 Da
  • ChemSpider ID12276651

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3-{3-[4-(Allyloxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}-2-(1-methyl-1H-benzimidazol-2-yl)acrylonitril [German] [ACD/IUPAC Name]
(2Z)-3-{3-[4-(Allyloxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}-2-(1-methyl-1H-benzimidazol-2-yl)acrylonitrile [ACD/IUPAC Name]
(2Z)-3-{3-[4-(Allyloxy)phényl]-1-phényl-1H-pyrazol-4-yl}-2-(1-méthyl-1H-benzimidazol-2-yl)acrylonitrile [French] [ACD/IUPAC Name]
1H-Benzimidazole-2-acetonitrile, 1-methyl-α-[[1-phenyl-3-[4-(2-propen-1-yloxy)phenyl]-1H-pyrazol-4-yl]methylene]-, (αZ)- [ACD/Index Name]
(2Z)-2-(1-methyl-1H-1,3-benzodiazol-2-yl)-3-{1-phenyl-3-[4-(prop-2-en-1-yloxy)phenyl]-1H-pyrazol-4-yl}prop-2-enenitrile
(2Z)-2-(1-methyl-1H-benzimidazol-2-yl)-3-{1-phenyl-3-[4-(prop-2-en-1-yloxy)phenyl]-1H-pyrazol-4-yl}prop-2-enenitrile
(2Z)-2-(1-methylbenzimidazol-2-yl)-3-[1-phenyl-3-(4-prop-2-enyloxyphenyl)pyrazol-4-yl]prop-2-enenitrile
(Z)-2-(1-methylbenzimidazol-2-yl)-3-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-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: 692.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.5±3.0 kJ/mol
Flash Point: 372.9±34.3 °C
Index of Refraction: 1.642
Molar Refractivity: 140.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.76
ACD/LogD (pH 5.5): 5.45
ACD/BCF (pH 5.5): 8048.64
ACD/KOC (pH 5.5): 21408.18
ACD/LogD (pH 7.4): 5.47
ACD/BCF (pH 7.4): 8493.45
ACD/KOC (pH 7.4): 22591.34
Polar Surface Area: 69 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 47.2±7.0 dyne/cm
Molar Volume: 388.9±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  703.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.27E-017  (Modified Grain method)
    Subcooled liquid VP: 1.36E-013 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):  0.006487
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.003692 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ethers
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.95E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.603E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -15.614  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0967
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0696  (months      )
   Biowin4 (Primary Survey Model) :   3.2044  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1925
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4514
 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):  1.81E-011 Pa (1.36E-013 mm Hg)
  Log Koa (Koawin est  ): 21.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+005 
       Octanol/air (Koa) model:  8.2E+008 
   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 = 122.8120 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.045 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.460000 E-17 cm3/molecule-sec
      Half-Life =     0.466 Days (at 7E11 mol/cm3)
      Half-Life =     11.180 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    :  2.879E+006
      Log Koc:  6.459 

 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 = 3.852 (BCF = 7111)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.95E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.105E+014  hours   (8.77E+012 days)
    Half-Life from Model Lake : 2.296E+015  hours   (9.567E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.000246        1.76         1000       
   Water     2.63            1.44e+003    1000       
   Soil      51.7            2.88e+003    1000       
   Sediment  45.7            1.3e+004     0          
     Persistence Time: 5.05e+003 hr

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