ChemSpider 2D Image | Dimethyl 3-oxoglutarate | C7H10O5

Dimethyl 3-oxoglutarate

  • Molecular FormulaC7H10O5
  • Average mass174.151 Da
  • Monoisotopic mass174.052826 Da
  • ChemSpider ID67168

More details:






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

1,5-dimethyl 3-oxopentanedioate
1830-54-2 [RN]
217-385-8 [EINECS]
3-Oxopentanedioate de diméthyle [French] [ACD/IUPAC Name]
3-Oxo-pentanedioic acid dimethyl ester
Dimethyl 1,3-acetonedicarboxylate
Dimethyl 3-oxoglutarate
Dimethyl 3-oxopentane-1,5-dioate
Dimethyl 3-oxopentanedioate [ACD/IUPAC Name]
Dimethyl acetone-1,3-dicarboxylate
More...

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

AI3-05633 [DBID]
D138002_ALDRICH [DBID]
e2 [DBID]
NSC 4677 [DBID]
NSC4677 [DBID]
ZINC01680028 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 262.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 86.8±20.4 °C
Index of Refraction: 1.427
Molar Refractivity: 38.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.08
ACD/KOC (pH 5.5): 36.73
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.06
ACD/KOC (pH 7.4): 35.96
Polar Surface Area: 70 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 148.2±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) =  -1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -46.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.266  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.681e+005
       log Kow used: -1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5882e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.073E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.15  (KowWin est)
  Log Kaw used:  -7.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0198
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0723  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0322  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0989
   Biowin6 (MITI Non-Linear Model):   0.9840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6807
 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):  32.5 Pa (0.244 mm Hg)
  Log Koa (Koawin est  ): 6.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E-008 
       Octanol/air (Koa) model:  1.51E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.33E-006 
       Mackay model           :  7.38E-006 
       Octanol/air (Koa) model:  0.000121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8695 E-12 cm3/molecule-sec
      Half-Life =    12.301 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.35E-006 (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 :  1.141E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.032  days   
  Kb Half-Life at pH 7:      70.316  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.75E+006  hours   (1.146E+005 days)
    Half-Life from Model Lake :     3E+007  hours   (1.25E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00662         295          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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