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ChemSpider 2D Image | diethyl oxalpropionate | C9H14O5

diethyl oxalpropionate

  • Molecular FormulaC9H14O5
  • Average mass202.204 Da
  • Monoisotopic mass202.084122 Da
  • ChemSpider ID72320

More details:






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

227-750-3 [EINECS]
2-Oxopentanedioate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 2-oxopentanedioate [ACD/IUPAC Name]
diethyl oxalpropionate
Diethyl-2-oxopentandioat [German] [ACD/IUPAC Name]
Glutaric acid, 2-oxo-, diethyl ester
Pentanedioic acid, 2-oxo-, diethyl ester [ACD/Index Name]
α-Ketoglutaric acid diethyl ester
5865-53-7 [RN]
5965-53-7 [RN]
More...

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

NSC111179 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 283.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.2±3.0 kJ/mol
Flash Point: 121.0±22.7 °C
Index of Refraction: 1.435
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.85
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 3.23
ACD/KOC (pH 5.5): 80.62
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 3.23
ACD/KOC (pH 7.4): 80.62
Polar Surface Area: 70 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 181.2±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) =  0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0384  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.811e+004
       log Kow used: 0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13659 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.681E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.06  (KowWin est)
  Log Kaw used:  -6.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9996
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0327  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0139  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9965
   Biowin6 (MITI Non-Linear Model):   0.9657
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1246
 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):  4.93 Pa (0.037 mm Hg)
  Log Koa (Koawin est  ): 6.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.08E-007 
       Octanol/air (Koa) model:  1.77E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.2E-005 
       Mackay model           :  4.86E-005 
       Octanol/air (Koa) model:  0.000142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3142 E-12 cm3/molecule-sec
      Half-Life =     2.013 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.153 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.53E-005 (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 :  4.465E-002  L/mol-sec
  Kb Half-Life at pH 8:     179.673  days   
  Kb Half-Life at pH 7:       4.919  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.14E+005  hours   (8918 days)
    Half-Life from Model Lake : 2.335E+006  hours   (9.729E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0894          48.3         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 575 hr




                    

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