ChemSpider 2D Image | Bis[2-(3,4-dimethylphenyl)-2-oxoethyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate | C29H32O6

Bis[2-(3,4-dimethylphenyl)-2-oxoethyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate

  • Molecular FormulaC29H32O6
  • Average mass476.561 Da
  • Monoisotopic mass476.219879 Da
  • ChemSpider ID2595654

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

2,3-bis[2-(3,4-dimethylphenyl)-2-oxoethyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate
Bicyclo[2.2.1]heptane-2,3-dicarboxylate de bis[2-(3,4-diméthylphényl)-2-oxoéthyle] [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptane-2,3-dicarboxylic acid, bis[2-(3,4-dimethylphenyl)-2-oxoethyl] ester [ACD/Index Name]
Bis[2-(3,4-dimethylphenyl)-2-oxoethyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate [ACD/IUPAC Name]
Bis[2-(3,4-dimethylphenyl)-2-oxoethyl]-bicyclo[2.2.1]heptan-2,3-dicarboxylat [German] [ACD/IUPAC Name]
355392-16-4 [RN]
AC1MOT88
AGN-PC-00HVH3
AKOS005449284
bis(2-(3,4-dimethylphenyl)-2-oxoethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/12787189 [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: 626.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.7±3.0 kJ/mol
    Flash Point: 265.8±30.2 °C
    Index of Refraction: 1.572
    Molar Refractivity: 130.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.21
    ACD/LogD (pH 5.5): 5.67
    ACD/BCF (pH 5.5): 11981.57
    ACD/KOC (pH 5.5): 28906.04
    ACD/LogD (pH 7.4): 5.67
    ACD/BCF (pH 7.4): 11981.57
    ACD/KOC (pH 7.4): 28906.04
    Polar Surface Area: 87 Å2
    Polarizability: 51.8±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 397.4±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-011  (Modified Grain method)
    Subcooled liquid VP: 1.73E-009 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):  0.009795
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022855 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.86E-013  atm-m3/mole
   Group Method:   9.09E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.042E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -10.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1014
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0821  (months      )
   Biowin4 (Primary Survey Model) :   3.2995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6402
   Biowin6 (MITI Non-Linear Model):   0.1580
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8139
 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):  2.31E-007 Pa (1.73E-009 mm Hg)
  Log Koa (Koawin est  ): 16.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13 
       Octanol/air (Koa) model:  7.6E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6716 E-12 cm3/molecule-sec
      Half-Life =     0.517 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.209 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.31E+004
      Log Koc:  4.364 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.676E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.786  days   
  Kb Half-Life at pH 7:      47.858  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.981 (BCF = 956.1)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.86E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.181E+009  hours   (9.088E+007 days)
    Half-Life from Model Lake : 2.379E+010  hours   (9.914E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.75  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       0.00122         12.4         1000       
   Water     2.75            1.44e+003    1000       
   Soil      52.5            2.88e+003    1000       
   Sediment  44.8            1.3e+004     0          
     Persistence Time: 4.98e+003 hr

    Click to predict properties on the Chemicalize site


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