ChemSpider 2D Image | Diethyl 2-benzoyl-2-ethyl-3-isopropyl-1,1-cyclopropanedicarboxylate | C21H28O5

Diethyl 2-benzoyl-2-ethyl-3-isopropyl-1,1-cyclopropanedicarboxylate

  • Molecular FormulaC21H28O5
  • Average mass360.444 Da
  • Monoisotopic mass360.193665 Da
  • ChemSpider ID2940341

More details:

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

1,1-Cyclopropanedicarboxylic acid, 2-benzoyl-2-ethyl-3-(1-methylethyl)-, diethyl ester [ACD/Index Name]
2-Benzoyl-2-éthyl-3-isopropyl-1,1-cyclopropanedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 2-benzoyl-2-ethyl-3-isopropyl-1,1-cyclopropanedicarboxylate [ACD/IUPAC Name]
Diethyl 2-benzoyl-2-ethyl-3-isopropylcyclopropane-1,1-dicarboxylate
Diethyl-2-benzoyl-2-ethyl-3-isopropyl-1,1-cyclopropandicarboxylat [German] [ACD/IUPAC Name]
2-Benzoyl-2-ethyl-3-isopropyl-cyclopropane-1,1-dicarboxylic acid diethyl ester
375361-25-4 [RN]
AC1MVJQK
AGN-PC-0KAA80
AKOS005463621
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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: 419.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.3±3.0 kJ/mol
    Flash Point: 178.7±28.8 °C
    Index of Refraction: 1.513
    Molar Refractivity: 97.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.83
    ACD/LogD (pH 5.5): 4.91
    ACD/BCF (pH 5.5): 3150.83
    ACD/KOC (pH 5.5): 11111.35
    ACD/LogD (pH 7.4): 4.91
    ACD/BCF (pH 7.4): 3150.83
    ACD/KOC (pH 7.4): 11111.35
    Polar Surface Area: 70 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 325.0±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-006  (Modified Grain method)
    Subcooled liquid VP: 1.11E-005 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):  0.5258
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.100E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -7.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6914
   Biowin2 (Non-Linear Model)     :   0.9811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2583  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7334
   Biowin6 (MITI Non-Linear Model):   0.5988
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5858
 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):  0.00148 Pa (1.11E-005 mm Hg)
  Log Koa (Koawin est  ): 12.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00203 
       Octanol/air (Koa) model:  0.938 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0682 
       Mackay model           :  0.14 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8604 E-12 cm3/molecule-sec
      Half-Life =     0.902 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.822 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2124
      Log Koc:  3.327 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.401E-002  L/mol-sec
  Kb Half-Life at pH 8:     334.081  days   
  Kb Half-Life at pH 7:       9.147  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.424 (BCF = 2.653)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.54E+006  hours   (1.475E+005 days)
    Half-Life from Model Lake : 3.862E+007  hours   (1.609E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.00224         21.6         1000       
   Water     9.45            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  10.9            8.1e+003     0          
     Persistence Time: 2.06e+003 hr

    Click to predict properties on the Chemicalize site


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