ChemSpider 2D Image | Ethyl pivaloylacetate | C9H16O3

Ethyl pivaloylacetate

  • Molecular FormulaC9H16O3
  • Average mass172.221 Da
  • Monoisotopic mass172.109940 Da
  • ChemSpider ID78438

More details:

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

17094-34-7 [RN]
241-162-4 [EINECS]
4,4-Diméthyl-3-oxopentanoate d'éthyle [French] [ACD/IUPAC Name]
4,4-Dimethyl-3-oxopentanoic acid ethyl ester
ethyl 4,4,4-trimethylacetoacetate
Ethyl 4,4-dimethyl-3-oxopentanoate [ACD/IUPAC Name]
Ethyl 4,4-dimethyl-3-oxo-pentanoate
Ethyl pivaloylacetate
Ethyl-3-oxo-4,4-dimethylpentanoate
Ethyl-4,4-dimethyl-3-oxopentanoat [German] [ACD/IUPAC Name]
More...

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

1767555 [DBID]
80940_FLUKA [DBID]
AI3-19273 [DBID]
CCRIS 4693 [DBID]
ZINC02584405 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 198.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.5±3.0 kJ/mol
Flash Point: 74.1±18.5 °C
Index of Refraction: 1.426
Molar Refractivity: 45.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.42
ACD/KOC (pH 5.5): 257.98
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.41
ACD/KOC (pH 7.4): 257.88
Polar Surface Area: 43 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 177.7±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.22  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6146
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15180 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.112E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -4.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6626
   Biowin2 (Non-Linear Model)     :   0.9218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7242  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6526  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8293
   Biowin6 (MITI Non-Linear Model):   0.8974
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0155
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  27.1 Pa (0.203 mm Hg)
  Log Koa (Koawin est  ): 5.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-007 
       Octanol/air (Koa) model:  2.37E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4E-006 
       Mackay model           :  8.87E-006 
       Octanol/air (Koa) model:  1.9E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4700 E-12 cm3/molecule-sec
      Half-Life =     3.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.989 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.44E-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 :  5.388E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.890  days   
  Kb Half-Life at pH 7:     148.896  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.192 (BCF = 1.557)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2101  hours   (87.53 days)
    Half-Life from Model Lake : 2.303E+004  hours   (959.4 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.87            74           1000       
   Water     43.8            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0962          8.1e+003     0          
     Persistence Time: 743 hr

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