ChemSpider 2D Image | MFCD00666102 | C21H20O3

MFCD00666102

  • Molecular FormulaC21H20O3
  • Average mass320.382 Da
  • Monoisotopic mass320.141235 Da
  • ChemSpider ID194473

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

2-Oxo-4,6-diphényl-3-cyclohexène-1-carboxylate d'éthyle [French] [ACD/IUPAC Name]
2-OXO-4,6-DIPHENYL-CYCLOHEX-3-ENECARBOXYLIC ACID ETHYL ESTER
3-Cyclohexene-1-carboxylic acid, 2-oxo-4,6-diphenyl-, ethyl ester [ACD/Index Name]
Ethyl 2-oxo-4,6-diphenyl-3-cyclohexene-1-carboxylate [ACD/IUPAC Name]
Ethyl-2-oxo-4,6-diphenyl-3-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]
MFCD00666102
6287-66-7 [RN]
6948-58-9 [RN]
6-ethoxycarbonyl-3,5-diphenylcyclohex-2-en-1-one
ethyl 2-oxo-4,6-diphenylcyclohex-3-ene-1-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC11916 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 447.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.5±3.0 kJ/mol
    Flash Point: 195.4±28.8 °C
    Index of Refraction: 1.578
    Molar Refractivity: 91.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.65
    ACD/LogD (pH 5.5): 4.49
    ACD/BCF (pH 5.5): 1522.77
    ACD/KOC (pH 5.5): 6602.75
    ACD/LogD (pH 7.4): 4.49
    ACD/BCF (pH 7.4): 1519.75
    ACD/KOC (pH 7.4): 6589.66
    Polar Surface Area: 43 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 276.7±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-008  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  1.198
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10643 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.401E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -7.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0869
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5780  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5335  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3811
   Biowin6 (MITI Non-Linear Model):   0.1985
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1909
 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):  0.000143 Pa (1.07E-006 mm Hg)
  Log Koa (Koawin est  ): 12.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  0.796 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.432 
       Mackay model           :  0.627 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.3406 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.319 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.947E+004
      Log Koc:  4.289 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.249E-005  L/mol-sec
  Kb Half-Life at pH 8:     675.915  years  
  Kb Half-Life at pH 7:    6759.149  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.808 (BCF = 642.9)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.825E+006  hours   (1.594E+005 days)
    Half-Life from Model Lake : 4.172E+007  hours   (1.739E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.00335         1.14         1000       
   Water     10.2            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  8.79            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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