ChemSpider 2D Image | ETHYL 2,2-DIETHYLACETOACETATE | C10H18O3

ETHYL 2,2-DIETHYLACETOACETATE

  • Molecular FormulaC10H18O3
  • Average mass186.248 Da
  • Monoisotopic mass186.125595 Da
  • ChemSpider ID469183

More details:

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

1619-57-4 [RN]
2,2-Diéthyl-3-oxobutanoate d'éthyle [French] [ACD/IUPAC Name]
Acetoacetic acid, 2,2-diethyl-, ethyl ester
Butanoic acid, 2,2-diethyl-3-oxo-, ethyl ester [ACD/Index Name]
Ethyl 2,2-diethyl-3-oxobutanoate [ACD/IUPAC Name]
ETHYL 2,2-DIETHYLACETOACETATE
Ethyl-2,2-diethyl-3-oxobutanoat [German] [ACD/IUPAC Name]
[1619-57-4] [RN]
2,2-Diethyl-3-oxobutanoic acid ethyl ester
2,2-diethyl-3-oxo-butyric acid ethyl ester
More...

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

AI3-11058 [DBID]
ZINC02563422 [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: 213.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.0±3.0 kJ/mol
Flash Point: 81.4±18.5 °C
Index of Refraction: 1.430
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.27
ACD/KOC (pH 5.5): 380.62
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.27
ACD/KOC (pH 7.4): 380.62
Polar Surface Area: 43 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 194.3±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.161  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  216 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2000
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4767 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.973E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -4.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6560
   Biowin2 (Non-Linear Model)     :   0.9061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6932  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6323  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8370
   Biowin6 (MITI Non-Linear Model):   0.8997
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0415
 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):  19.9 Pa (0.149 mm Hg)
  Log Koa (Koawin est  ): 6.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-007 
       Octanol/air (Koa) model:  5.52E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.45E-006 
       Mackay model           :  1.21E-005 
       Octanol/air (Koa) model:  4.42E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3834 E-12 cm3/molecule-sec
      Half-Life =     1.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.77E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.13
      Log Koc:  1.282 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.570 (BCF = 3.72)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1645  hours   (68.56 days)
    Half-Life from Model Lake : 1.807E+004  hours   (752.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.14            27.4         1000       
   Water     36.7            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 773 hr

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