ChemSpider 2D Image | Diethyl (3-oxocyclopentyl)malonate | C12H18O5

Diethyl (3-oxocyclopentyl)malonate

  • Molecular FormulaC12H18O5
  • Average mass242.268 Da
  • Monoisotopic mass242.115417 Da
  • ChemSpider ID241506

More details:

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

(3-Oxocyclopentyl)malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl (3-oxocyclopentyl)malonate [ACD/IUPAC Name]
Diethyl-(3-oxocyclopentyl)malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-(3-oxocyclopentyl)-, diethyl ester [ACD/Index Name]
91766-21-1 [RN]
926-03-4 [RN]
Diethyl 2-(3-oxocyclopentyl)malonate
diethyl 2-(3-oxocyclopentyl)propanedioate
DIETHYL(3-OXOCYCLOPENTYL)MALONATE
Propanedioic acid, (3-oxocyclopentyl)-, diethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC120564 [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: 320.4±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 138.1±19.6 °C
Index of Refraction: 1.474
Molar Refractivity: 59.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 3.65
ACD/KOC (pH 5.5): 87.91
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 3.65
ACD/KOC (pH 7.4): 87.91
Polar Surface Area: 70 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 210.3±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00174  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3361
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11900 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.650E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -7.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9874
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9217  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9339  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9172
   Biowin6 (MITI Non-Linear Model):   0.9331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1943
 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):  0.232 Pa (0.00174 mm Hg)
  Log Koa (Koawin est  ): 8.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-005 
       Octanol/air (Koa) model:  0.000129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000467 
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  0.0102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8488 E-12 cm3/molecule-sec
      Half-Life =     0.720 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00075 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.55
      Log Koc:  1.063 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.499E-005  L/mol-sec
  Kb Half-Life at pH 8:     337.957  years  
  Kb Half-Life at pH 7:    3379.575  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.103 (BCF = 1.266)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.783E+006  hours   (7.431E+004 days)
    Half-Life from Model Lake : 1.946E+007  hours   (8.106E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0113          17.3         1000       
   Water     34.3            360          1000       
   Soil      65.6            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 610 hr

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