ChemSpider 2D Image | 3-Ethyl 1-phenyl camphorate | C18H24O4

3-Ethyl 1-phenyl camphorate

  • Molecular FormulaC18H24O4
  • Average mass304.381 Da
  • Monoisotopic mass304.167450 Da
  • ChemSpider ID2031905

More details:

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

1,3-Cyclopentanedicarboxylic acid, 1,2,2-trimethyl-, 3-ethyl 1-phenyl ester [ACD/Index Name]
3-Ethyl 1-phenyl camphorate [ACD/IUPAC Name]
3-Ethyl-1-phenylcamphorat [German] [ACD/IUPAC Name]
Camphorate de 3-éthyle et de 1-phényle [French] [ACD/IUPAC Name]
3-ethyl 1-phenyl 1,2,2-trimethylcyclopentane-1,3-dicarboxylate
3-ethyl 1-phenyl camphorate (en)
3-O-ethyl 1-O-phenyl 1,2,2-trimethylcyclopentane-1,3-dicarboxylate
681467-01-6 [RN]
AC1MBHCN
AGN-PC-0KKHRN
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 374.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.1±3.0 kJ/mol
    Flash Point: 177.1±24.4 °C
    Index of Refraction: 1.502
    Molar Refractivity: 83.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 4.24
    ACD/BCF (pH 5.5): 981.75
    ACD/KOC (pH 5.5): 4822.53
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 981.75
    ACD/KOC (pH 7.4): 4822.53
    Polar Surface Area: 53 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 36.8±3.0 dyne/cm
    Molar Volume: 282.8±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.53E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00016 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):  1.234
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1468 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.56E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.444E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -4.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7112
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4047  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5645  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7733
   Biowin6 (MITI Non-Linear Model):   0.7068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2405
 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):  0.0213 Pa (0.00016 mm Hg)
  Log Koa (Koawin est  ): 9.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000141 
       Octanol/air (Koa) model:  0.000409 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00505 
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  0.0317 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5655 E-12 cm3/molecule-sec
      Half-Life =     1.629 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.550 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00809 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3132
      Log Koc:  3.496 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.986E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.401  days   
  Kb Half-Life at pH 7:     134.013  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.881 (BCF = 760.9)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  6.56E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1559  hours   (64.95 days)
    Half-Life from Model Lake : 1.715E+004  hours   (714.7 days)

 Removal In Wastewater Treatment:
    Total removal:              63.63  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.04  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.765           39.1         1000       
   Water     13.5            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  14.2            8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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