ChemSpider 2D Image | 4-[(1E)-2-Cyano-3-oxo-3-phenyl-1-propen-1-yl]phenyl benzoate | C23H15NO3

4-[(1E)-2-Cyano-3-oxo-3-phenyl-1-propen-1-yl]phenyl benzoate

  • Molecular FormulaC23H15NO3
  • Average mass353.370 Da
  • Monoisotopic mass353.105194 Da
  • ChemSpider ID4878347

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(1E)-2-Cyan-3-oxo-3-phenyl-1-propen-1-yl]phenyl-benzoat [German] [ACD/IUPAC Name]
4-[(1E)-2-Cyano-3-oxo-3-phenyl-1-propen-1-yl]phenyl benzoate [ACD/IUPAC Name]
Benzenepropanenitrile, α-[[4-(benzoyloxy)phenyl]methylene]-β-oxo-, (αE)- [ACD/Index Name]
Benzoate de 4-[(1E)-2-cyano-3-oxo-3-phényl-1-propén-1-yl]phényle [French] [ACD/IUPAC Name]
(E)-4-(2-cyano-3-oxo-3-phenylprop-1-en-1-yl)phenyl benzoate
[4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] benzoate
340218-02-2 [RN]
4-[(1E)-2-cyano-3-oxo-3-phenylprop-1-en-1-yl]phenyl benzoate
BENZENE,[2-(ETHENYLSULFONYL)ETHOXY]-
Benzoic acid 4-(2-cyano-3-oxo-3-phenyl-propenyl)-phenyl ester

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 548.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 236.1±20.3 °C
    Index of Refraction: 1.650
    Molar Refractivity: 103.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.04
    ACD/LogD (pH 5.5): 4.95
    ACD/BCF (pH 5.5): 3409.43
    ACD/KOC (pH 5.5): 11756.77
    ACD/LogD (pH 7.4): 4.95
    ACD/BCF (pH 7.4): 3409.43
    ACD/KOC (pH 7.4): 11756.77
    Polar Surface Area: 67 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 282.9±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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-010  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  0.02246
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1719 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.954E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -10.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3235
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4976  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4892  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3152
   Biowin6 (MITI Non-Linear Model):   0.0793
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3571
 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):  2.21E-006 Pa (1.66E-008 mm Hg)
  Log Koa (Koawin est  ): 16.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36 
       Octanol/air (Koa) model:  5.36E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3119 E-12 cm3/molecule-sec
      Half-Life =     1.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.447 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.222E+004
      Log Koc:  4.347 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.322E-001  L/mol-sec
  Kb Half-Life at pH 8:      18.560  days   
  Kb Half-Life at pH 7:     185.602  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.108 (BCF = 1283)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.948E+008  hours   (3.728E+007 days)
    Half-Life from Model Lake : 9.762E+009  hours   (4.067E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  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       0.000363        22.7         1000       
   Water     3.15            900          1000       
   Soil      48              1.8e+003     1000       
   Sediment  48.8            8.1e+003     0          
     Persistence Time: 3.42e+003 hr

    Click to predict properties on the Chemicalize site


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