ChemSpider 2D Image | Diethyl 3-cyclopentene-1,1-dicarboxylate | C11H16O4

Diethyl 3-cyclopentene-1,1-dicarboxylate

  • Molecular FormulaC11H16O4
  • Average mass212.242 Da
  • Monoisotopic mass212.104858 Da
  • ChemSpider ID9162766

More details:

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

3-Cyclopentène-1,1-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
3-Cyclopentene-1,1-dicarboxylic acid, diethyl ester [ACD/Index Name]
Diethyl 3-cyclopentene-1,1-dicarboxylate [ACD/IUPAC Name]
Diethyl-3-cyclopenten-1,1-dicarboxylat [German] [ACD/IUPAC Name]
"Diethyl 3-Cyclopentene-1,1-dicarboxylate"
[21622-00-4] [RN]
1,1-diethyl cyclopent-3-ene-1,1-dicarboxylate
21622-00-4 [RN]
625-60-5 [RN]
CS-11312
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 245.0±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.2±3.0 kJ/mol
    Flash Point: 110.6±23.0 °C
    Index of Refraction: 1.481
    Molar Refractivity: 53.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.25
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 17.31
    ACD/KOC (pH 5.5): 267.87
    ACD/LogD (pH 7.4): 1.93
    ACD/BCF (pH 7.4): 17.31
    ACD/KOC (pH 7.4): 267.87
    Polar Surface Area: 53 Å2
    Polarizability: 21.3±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 188.7±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0382  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  323.2
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1103.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.86E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.301E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -4.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8109
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7984  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8460  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9873
   Biowin6 (MITI Non-Linear Model):   0.9576
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3513
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.92 Pa (0.0369 mm Hg)
  Log Koa (Koawin est  ): 6.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.1E-007 
       Octanol/air (Koa) model:  1.78E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.2E-005 
       Mackay model           :  4.88E-005 
       Octanol/air (Koa) model:  0.000143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.1939 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.097 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 3.54E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.77
      Log Koc:  1.818 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.169E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.880  years  
  Kb Half-Life at pH 7:      18.796  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.165 (BCF = 14.61)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  8.86E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      964.2  hours   (40.18 days)
    Half-Life from Model Lake : 1.064E+004  hours   (443.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.114           1.04         1000       
   Water     28.1            360          1000       
   Soil      71.6            720          1000       
   Sediment  0.173           3.24e+003    0          
     Persistence Time: 438 hr

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