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Search term: MF = 'C_{15}H_{9}ClN_{2}O_{2}'
ChemSpider 2D Image | (2Z)-2-(4-Chlorophenyl)-3-(4-nitrophenyl)acrylonitrile | C15H9ClN2O2

(2Z)-2-(4-Chlorophenyl)-3-(4-nitrophenyl)acrylonitrile

  • Molecular FormulaC15H9ClN2O2
  • Average mass284.697 Da
  • Monoisotopic mass284.035248 Da
  • ChemSpider ID598168

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-(4-Chlorophenyl)-3-(4-nitrophenyl)acrylonitrile [ACD/IUPAC Name]
(2Z)-2-(4-Chlorophényl)-3-(4-nitrophényl)acrylonitrile [French] [ACD/IUPAC Name]
(2Z)-2-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
(2Z)-2-(4-Chlorphenyl)-3-(4-nitrophenyl)acrylonitril [German] [ACD/IUPAC Name]
Benzeneacetonitrile, 4-chloro-α-[(4-nitrophenyl)methylene]-, (αZ)- [ACD/Index Name]
(Z)-2-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
104089-73-8 [RN]
2-(4-Chloro-phenyl)-3-(4-nitro-phenyl)-acrylonitrile
70777-67-2 [RN]
Benzeneacetonitrile, 4-chloro-α-[(4-nitrophenyl)methylene]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00053909 [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: 419.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.3±3.0 kJ/mol
    Flash Point: 207.3±27.3 °C
    Index of Refraction: 1.669
    Molar Refractivity: 78.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.79
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 616.36
    ACD/KOC (pH 5.5): 3455.92
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 616.36
    ACD/KOC (pH 7.4): 3455.92
    Polar Surface Area: 70 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 59.2±3.0 dyne/cm
    Molar Volume: 209.7±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-008  (Modified Grain method)
    Subcooled liquid VP: 1.84E-006 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):  1.126
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7977 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.06E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.212E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -7.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4315
   Biowin2 (Non-Linear Model)     :   0.2861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1114  (months      )
   Biowin4 (Primary Survey Model) :   3.0981  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1727
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6172
 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):  0.000245 Pa (1.84E-006 mm Hg)
  Log Koa (Koawin est  ): 11.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  0.0855 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.306 
       Mackay model           :  0.495 
       Octanol/air (Koa) model:  0.872 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4227 E-12 cm3/molecule-sec
      Half-Life =     0.694 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.322 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): 0.4 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.356E+004
      Log Koc:  4.372 

 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 = 2.430 (BCF = 269)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  8.06E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.226E+006  hours   (5.107E+004 days)
    Half-Life from Model Lake : 1.337E+007  hours   (5.571E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.00565         9.44         1000       
   Water     8.53            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  2.96            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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