ChemSpider 2D Image | 4-[(E)-2-(5-Chloro-2-ethoxyphenyl)-1-cyanovinyl]benzonitrile | C18H13ClN2O

4-[(E)-2-(5-Chloro-2-ethoxyphenyl)-1-cyanovinyl]benzonitrile

  • Molecular FormulaC18H13ClN2O
  • Average mass308.762 Da
  • Monoisotopic mass308.071655 Da
  • ChemSpider ID838265

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(E)-2-(5-Chlor-2-ethoxyphenyl)-1-cyanvinyl]benzonitril [German] [ACD/IUPAC Name]
4-[(E)-2-(5-Chloro-2-ethoxyphenyl)-1-cyanovinyl]benzonitrile [ACD/IUPAC Name]
4-[(E)-2-(5-Chloro-2-éthoxyphényl)-1-cyanovinyl]benzonitrile [French] [ACD/IUPAC Name]
Benzeneacetonitrile, α-[(5-chloro-2-ethoxyphenyl)methylene]-4-cyano-, (αE)- [ACD/Index Name]
4-[(1E)-2-(5-chloro-2-ethoxyphenyl)-1-cyanoeth-1-en-1-yl]benzonitrile
4-[(E)-2-(5-chloro-2-ethoxyphenyl)-1-cyanoethenyl]benzonitrile

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

ZINC00583112 [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: 485.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 247.2±28.7 °C
Index of Refraction: 1.613
Molar Refractivity: 85.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 4779.50
ACD/KOC (pH 5.5): 14972.52
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4779.50
ACD/KOC (pH 7.4): 14972.52
Polar Surface Area: 57 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 245.4±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-008  (Modified Grain method)
    Subcooled liquid VP: 4.1E-007 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):  1.107
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1957 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 :   1.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.147E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -8.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1640
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0874  (months      )
   Biowin4 (Primary Survey Model) :   3.1836  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2518
   Biowin6 (MITI Non-Linear Model):   0.0294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1833
 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):  5.47E-005 Pa (4.1E-007 mm Hg)
  Log Koa (Koawin est  ): 12.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0549 
       Octanol/air (Koa) model:  0.908 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.665 
       Mackay model           :  0.814 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.3039 E-12 cm3/molecule-sec
      Half-Life =     0.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.880 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): 0.74 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.566E+004
      Log Koc:  4.933 

 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 = 2.662 (BCF = 458.9)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.637E+006  hours   (2.766E+005 days)
    Half-Life from Model Lake : 7.241E+007  hours   (3.017E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.00246         6.74         1000       
   Water     8               1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  5.83            1.3e+004     0          
     Persistence Time: 3e+003 hr

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