ChemSpider 2D Image | Diethyl 2-oxo-3-propylsuccinate | C11H18O5

Diethyl 2-oxo-3-propylsuccinate

  • Molecular FormulaC11H18O5
  • Average mass230.258 Da
  • Monoisotopic mass230.115417 Da
  • ChemSpider ID219994

More details:

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

26103-78-6 [RN]
2-Oxo-3-propylsuccinate de diéthyle [French] [ACD/IUPAC Name]
Butanedioic acid, 2-oxo-3-propyl-, diethyl ester [ACD/Index Name]
Diethyl 2-oxo-3-propylsuccinate [ACD/IUPAC Name]
Diethyl-2-oxo-3-propylsuccinat [German] [ACD/IUPAC Name]
1,4-diethyl 2-oxo-3-propylbutanedioate
31429-04-6 [RN]
6,13-Dithia-1,4,8,11-tetraazatricyclo(9.3.1.1(4,8))hexadecane-5,14-dithione
DIETHYL 2-OXO-3-PROPYLBUTANEDIOATE
DS-8666
More...

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

NCIOpen2_004685 [DBID]
NSC71391 [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: 299.9±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.0±3.0 kJ/mol
    Flash Point: 127.5±22.7 °C
    Index of Refraction: 1.440
    Molar Refractivity: 56.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 18.54
    ACD/KOC (pH 5.5): 281.35
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 18.39
    ACD/KOC (pH 7.4): 279.13
    Polar Surface Area: 70 Å2
    Polarizability: 22.4±0.5 10-24cm3
    Surface Tension: 34.9±3.0 dyne/cm
    Molar Volume: 214.6±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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0105  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4542
       log Kow used: 0.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2198.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.85E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.004E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -6.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9863
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9707  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9734  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8628
   Biowin6 (MITI Non-Linear Model):   0.9203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8792
 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):  1.43 Pa (0.0107 mm Hg)
  Log Koa (Koawin est  ): 7.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-006 
       Octanol/air (Koa) model:  8.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.59E-005 
       Mackay model           :  0.000168 
       Octanol/air (Koa) model:  0.000654 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6747 E-12 cm3/molecule-sec
      Half-Life =     1.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.267 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000122 (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 :  1.639E-003  L/mol-sec
  Kb Half-Life at pH 8:      13.400  years  
  Kb Half-Life at pH 7:     133.996  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  6.85E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.297E+005  hours   (5404 days)
    Half-Life from Model Lake : 1.415E+006  hours   (5.896E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.146           26.5         1000       
   Water     35.3            360          1000       
   Soil      64.5            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 586 hr

    Click to predict properties on the Chemicalize site


    Advertisement