ChemSpider 2D Image | (2Z)-2-(1H-Benzimidazol-2-yl)-3-(1-chloro-3,4-dihydro-2-naphthalenyl)acrylonitrile | C20H14ClN3

(2Z)-2-(1H-Benzimidazol-2-yl)-3-(1-chloro-3,4-dihydro-2-naphthalenyl)acrylonitrile

  • Molecular FormulaC20H14ClN3
  • Average mass331.798 Da
  • Monoisotopic mass331.087616 Da
  • ChemSpider ID1241860

  • 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-(1-chlor-3,4-dihydro-2-naphthalinyl)acrylonitril [German] [ACD/IUPAC Name]
(2Z)-2-(1H-Benzimidazol-2-yl)-3-(1-chloro-3,4-dihydro-2-naphtalényl)acrylonitrile [French] [ACD/IUPAC Name]
(2Z)-2-(1H-Benzimidazol-2-yl)-3-(1-chloro-3,4-dihydro-2-naphthalenyl)acrylonitrile [ACD/IUPAC Name]
(2Z)-2-(1H-Benzimidazol-2-yl)-3-(1-chloro-3,4-dihydronaphthalen-2-yl)acrylonitrile
1H-Benzimidazole-2-acetonitrile, α-[(1-chloro-3,4-dihydro-2-naphthalenyl)methylene]-, (αZ)- [ACD/Index Name]
(2Z)-2-(1H-benzimidazol-2-yl)-3-(1-chloro-3,4-dihydronaphthalen-2-yl)prop-2-enenitrile
(2Z)-2-benzimidazol-2-yl-3-(1-chloro(2-3,4-dihydronaphthyl))prop-2-enenitrile
(Z)-2-(1H-benzimidazol-2-yl)-3-(1-chloro-3,4-dihydronaphthalen-2-yl)prop-2-enenitrile
2-(1H-Benzoimidazol-2-yl)-3-(1-chloro-3,4-dihydro-naphthalen-2-yl)-acrylonitrile
698986-56-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3670/0155602 [DBID]
ZINC01428341 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 551.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 287.2±32.9 °C
    Index of Refraction: 1.711
    Molar Refractivity: 95.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.74
    ACD/LogD (pH 5.5): 4.94
    ACD/BCF (pH 5.5): 3234.82
    ACD/KOC (pH 5.5): 10858.48
    ACD/LogD (pH 7.4): 5.00
    ACD/BCF (pH 7.4): 3738.50
    ACD/KOC (pH 7.4): 12549.19
    Polar Surface Area: 52 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 69.3±5.0 dyne/cm
    Molar Volume: 242.9±5.0 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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-012  (Modified Grain method)
    Subcooled liquid VP: 4.62E-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):  0.1964
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34355 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.224E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -9.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8399
   Biowin2 (Non-Linear Model)     :   0.8410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1355  (months      )
   Biowin4 (Primary Survey Model) :   3.1347  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1663
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2573
 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):  6.16E-008 Pa (4.62E-010 mm Hg)
  Log Koa (Koawin est  ): 14.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48.7 
       Octanol/air (Koa) model:  56.9 
   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 =  50.2744 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.553 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.420845 E-17 cm3/molecule-sec
      Half-Life =     0.211 Days (at 7E11 mol/cm3)
      Half-Life =      5.074 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    :  1.542E+005
      Log Koc:  5.188 

 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 = 3.216 (BCF = 1644)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.204E+007  hours   (3.418E+006 days)
    Half-Life from Model Lake :  8.95E+008  hours   (3.729E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       0.0345          2.55         1000       
   Water     7.49            1.44e+003    1000       
   Soil      64.7            2.88e+003    1000       
   Sediment  27.8            1.3e+004     0          
     Persistence Time: 2.6e+003 hr

    Click to predict properties on the Chemicalize site


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