ChemSpider 2D Image | (2Z)-3-[4-(Difluoromethoxy)-3-methoxyphenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)acrylonitrile | C20H17F2N3O2

(2Z)-3-[4-(Difluoromethoxy)-3-methoxyphenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)acrylonitrile

  • Molecular FormulaC20H17F2N3O2
  • Average mass369.365 Da
  • Monoisotopic mass369.128876 Da
  • ChemSpider ID4673964

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3-[4-(Difluormethoxy)-3-methoxyphenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)acrylonitril [German] [ACD/IUPAC Name]
(2Z)-3-[4-(Difluoromethoxy)-3-methoxyphenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)acrylonitrile [ACD/IUPAC Name]
(2Z)-3-[4-(Difluorométhoxy)-3-méthoxyphényl]-2-(5,6-diméthyl-1H-benzimidazol-2-yl)acrylonitrile [French] [ACD/IUPAC Name]
1H-Benzimidazole-2-acetonitrile, α-[[4-(difluoromethoxy)-3-methoxyphenyl]methylene]-5,6-dimethyl-, (αZ)- [ACD/Index Name]
(2Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile

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

ZINC04810007 [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: 559.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 292.0±32.9 °C
Index of Refraction: 1.627
Molar Refractivity: 100.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1529.16
ACD/KOC (pH 5.5): 6115.89
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 2013.80
ACD/KOC (pH 7.4): 8054.23
Polar Surface Area: 71 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 283.4±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-012  (Modified Grain method)
    Subcooled liquid VP: 5.85E-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):  1.105
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34315 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 :   3.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.117E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -10.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2519
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0346  (months      )
   Biowin4 (Primary Survey Model) :   3.2668  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1901
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3475
 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):  7.8E-008 Pa (5.85E-010 mm Hg)
  Log Koa (Koawin est  ): 14.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.5 
       Octanol/air (Koa) model:  165 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.9116 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.911 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.25E+004
      Log Koc:  4.512 

 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 = 2.335 (BCF = 216.2)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.55E+009  hours   (1.479E+008 days)
    Half-Life from Model Lake : 3.872E+010  hours   (1.613E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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         1.68         1000       
   Water     8.92            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.31            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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