ChemSpider 2D Image | 2-(1,3-Dihydro-2H-benzimidazol-2-ylidene)-3-(1-naphthyl)-3-oxopropanenitrile | C20H13N3O

2-(1,3-Dihydro-2H-benzimidazol-2-ylidene)-3-(1-naphthyl)-3-oxopropanenitrile

  • Molecular FormulaC20H13N3O
  • Average mass311.337 Da
  • Monoisotopic mass311.105865 Da
  • ChemSpider ID4504351

More details:

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

1-Naphthalenepropanenitrile, α-(1,3-dihydro-2H-benzimidazol-2-ylidene)-β-oxo- [ACD/Index Name]
2-(1,3-Dihydro-2H-benzimidazol-2-yliden)-3-(1-naphthyl)-3-oxopropannitril [German] [ACD/IUPAC Name]
2-(1,3-Dihydro-2H-benzimidazol-2-ylidene)-3-(1-naphthyl)-3-oxopropanenitrile [ACD/IUPAC Name]
2-(1,3-Dihydro-2H-benzimidazol-2-ylidène)-3-(1-naphtyl)-3-oxopropanenitrile [French] [ACD/IUPAC Name]
2-(1,3-Dihydro-benzoimidazol-2-ylidene)-3-naphthalen-1-yl-3-oxo-propionitrile
2-(1,3-DIHYDRO-1,3-BENZODIAZOL-2-YLIDENE)-3-(NAPHTHALEN-1-YL)-3-OXOPROPANENITRILE
2-(1,3-dihydro-2H-benzimidazol-2-ylidene)-3-(naphthalen-1-yl)-3-oxopropanenitrile
2-(1,3-dihydrobenzimidazol-2-ylidene)-3-naphthalen-1-yl-3-oxopropanenitrile
2-(2,3-DIHYDRO-1H-1,3-BENZODIAZOL-2-YLIDENE)-3-(NAPHTHALEN-1-YL)-3-OXOPROPANENITRILE
2-(3-hydrobenzimidazol-2-ylidene)-3-naphthyl-3-oxopropanenitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01816572 [DBID]
BIM-0043161.P001 [DBID]
CBMicro_043106 [DBID]
ZINC00226456 [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: 473.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 240.1±28.7 °C
    Index of Refraction: 1.696
    Molar Refractivity: 92.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.65
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 212.88
    ACD/KOC (pH 5.5): 1614.68
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 212.88
    ACD/KOC (pH 7.4): 1614.68
    Polar Surface Area: 65 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 58.7±3.0 dyne/cm
    Molar Volume: 239.4±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.98E-011  (Modified Grain method)
    Subcooled liquid VP: 7.79E-009 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):  0.3551
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  151.22 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 :   2.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.899E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -12.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4457
   Biowin2 (Non-Linear Model)     :   0.2620
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1364  (months      )
   Biowin4 (Primary Survey Model) :   3.0944  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2497
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1612
 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):  1.04E-006 Pa (7.79E-009 mm Hg)
  Log Koa (Koawin est  ): 16.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89 
       Octanol/air (Koa) model:  2.25E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.7955 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.398 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): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7746
      Log Koc:  3.889 

 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 = 2.253 (BCF = 179.3)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.551E+010  hours   (1.896E+009 days)
    Half-Life from Model Lake : 4.965E+011  hours   (2.069E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       1.52e-005       2.79         1000       
   Water     6.42            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  16.8            1.3e+004     0          
     Persistence Time: 3.42e+003 hr

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