ChemSpider 2D Image | 2-(1,3-Dihydro-2H-benzimidazol-2-ylidene)-4-(3,4-dimethoxyphenyl)-3-oxobutanenitrile | C19H17N3O3

2-(1,3-Dihydro-2H-benzimidazol-2-ylidene)-4-(3,4-dimethoxyphenyl)-3-oxobutanenitrile

  • Molecular FormulaC19H17N3O3
  • Average mass335.357 Da
  • Monoisotopic mass335.126984 Da
  • ChemSpider ID4470289

More details:

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

2-(1,3-Dihydro-2H-benzimidazol-2-yliden)-4-(3,4-dimethoxyphenyl)-3-oxobutannitril [German] [ACD/IUPAC Name]
2-(1,3-Dihydro-2H-benzimidazol-2-ylidene)-4-(3,4-dimethoxyphenyl)-3-oxobutanenitrile [ACD/IUPAC Name]
2-(1,3-Dihydro-2H-benzimidazol-2-ylidène)-4-(3,4-diméthoxyphényl)-3-oxobutanenitrile [French] [ACD/IUPAC Name]
Benzenebutanenitrile, α-(1,3-dihydro-2H-benzimidazol-2-ylidene)-3,4-dimethoxy-β-oxo- [ACD/Index Name]
2-(1,3-dihydrobenzimidazol-2-ylidene)-4-(3,4-dimethoxyphenyl)-3-oxobutanenitrile
2-(1,3-Dihydro-benzoimidazol-2-ylidene)-4-(3,4-dimethoxy-phenyl)-3-oxo-butyronitrile
332848-76-7 [RN]
6062-72-2 [RN]

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

BAS 01816577 [DBID]
BIM-0043481.P001 [DBID]
CBMicro_043396 [DBID]
MLS000109755 [DBID]
SMR000105694 [DBID]
ZINC00226463 [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: 494.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 253.1±28.7 °C
    Index of Refraction: 1.600
    Molar Refractivity: 91.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.37
    ACD/LogD (pH 5.5): 2.08
    ACD/BCF (pH 5.5): 22.60
    ACD/KOC (pH 5.5): 324.29
    ACD/LogD (pH 7.4): 2.08
    ACD/BCF (pH 7.4): 22.60
    ACD/KOC (pH 7.4): 324.29
    Polar Surface Area: 83 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 268.2±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-010  (Modified Grain method)
    Subcooled liquid VP: 1.57E-008 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):  4.368
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.155 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.424E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -13.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7527
   Biowin2 (Non-Linear Model)     :   0.9758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8922  (months      )
   Biowin4 (Primary Survey Model) :   3.1454  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0184
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7044
 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):  2.09E-006 Pa (1.57E-008 mm Hg)
  Log Koa (Koawin est  ): 17.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43 
       Octanol/air (Koa) model:  5.45E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.1707 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.034 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008750 E-17 cm3/molecule-sec
      Half-Life =   130.971 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  638.6
      Log Koc:  2.805 

 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 = 1.982 (BCF = 95.99)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.22E+012  hours   (1.342E+011 days)
    Half-Life from Model Lake : 3.513E+013  hours   (1.464E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       1.31e-007       2.07         1000       
   Water     9.24            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.756           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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