ChemSpider 2D Image | Diethyl 4-hydroxy-5-oxo-3-cyclopentene-1,3-dicarboxylate | C11H14O6

Diethyl 4-hydroxy-5-oxo-3-cyclopentene-1,3-dicarboxylate

  • Molecular FormulaC11H14O6
  • Average mass242.225 Da
  • Monoisotopic mass242.079041 Da
  • ChemSpider ID20125418

More details:






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

262-602-1 [EINECS]
3-Cyclopentene-1,3-dicarboxylic acid, 4-hydroxy-5-oxo-, diethyl ester [ACD/Index Name]
4-Hydroxy-5-oxo-3-cyclopentène-1,3-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 4-hydroxy-5-oxo-3-cyclopentene-1,3-dicarboxylate [ACD/IUPAC Name]
Diethyl 4-hydroxy-5-oxocyclopent-3-ene-1,3-dicarboxylate
Diethyl-4-hydroxy-5-oxo-3-cyclopenten-1,3-dicarboxylat [German] [ACD/IUPAC Name]
61094-63-1 [RN]
Diethyl4-hydroxy-5-oxocyclopent-3-ene-1,3-dicarboxylate
DIETHYL-4-HYDROXY-5-OXOCYCLOPENT-3-ENE-1,3-DICARBOXYLATE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 363.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 70.5±6.0 kJ/mol
Flash Point: 137.6±21.4 °C
Index of Refraction: 1.530
Molar Refractivity: 55.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): -0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.36
ACD/LogD (pH 7.4): -2.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 90 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 179.7±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-006  (Modified Grain method)
    Subcooled liquid VP: 4.03E-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):  742.7
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  197.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.652E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -8.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1461
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0818  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0634  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0897
   Biowin6 (MITI Non-Linear Model):   0.9633
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7329
 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):  0.000537 Pa (4.03E-006 mm Hg)
  Log Koa (Koawin est  ): 10.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00558 
       Octanol/air (Koa) model:  0.00277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.168 
       Mackay model           :  0.309 
       Octanol/air (Koa) model:  0.181 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.7997 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.146 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.567E-002  L/mol-sec
  Kb Half-Life at pH 8:     175.666  days   
  Kb Half-Life at pH 7:       4.809  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.694 (BCF = 4.942)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.509E+006  hours   (2.712E+005 days)
    Half-Life from Model Lake : 7.101E+007  hours   (2.959E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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         4.99         1000       
   Water     25.1            360          1000       
   Soil      74.8            720          1000       
   Sediment  0.0737          3.24e+003    0          
     Persistence Time: 685 hr




                    

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