ChemSpider 2D Image | Ethyl, 2-isobutyl acetoacetate | C10H18O3

Ethyl, 2-isobutyl acetoacetate

  • Molecular FormulaC10H18O3
  • Average mass186.248 Da
  • Monoisotopic mass186.125595 Da
  • ChemSpider ID469161

More details:






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

1522-34-5 [RN]
2-Acétyl-4-méthylpentanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-acetyl-4-methylpentanoate [ACD/IUPAC Name]
Ethyl, 2-isobutyl acetoacetate
Ethyl-2-acetyl-4-methylpentanoat [German] [ACD/IUPAC Name]
Pentanoic acid, 2-acetyl-4-methyl-, ethyl ester [ACD/Index Name]
Valeric acid, 2-acetyl-4-methyl-, ethyl ester
[1522-34-5]
Ethyl 2-acetyl-4-methylvalerate
Ethyl 2-isobutylacetoacetate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 221.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 85.8±18.5 °C
Index of Refraction: 1.427
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: 2.47
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.38
ACD/KOC (pH 5.5): 332.19
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.38
ACD/KOC (pH 7.4): 332.18
Polar Surface Area: 43 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 195.0±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.101  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2147
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5439.7 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]:  1.153E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -4.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8399
   Biowin2 (Non-Linear Model)     :   0.9818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9053  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7858  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6186
   Biowin6 (MITI Non-Linear Model):   0.7623
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0180
 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):  12.7 Pa (0.095 mm Hg)
  Log Koa (Koawin est  ): 6.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E-007 
       Octanol/air (Koa) model:  5.04E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.55E-006 
       Mackay model           :  1.89E-005 
       Octanol/air (Koa) model:  4.03E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5196 E-12 cm3/molecule-sec
      Half-Life =     1.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.483 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.38E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.76
      Log Koc:  1.249 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.249E-005  L/mol-sec
  Kb Half-Life at pH 8:     675.915  years  
  Kb Half-Life at pH 7:    6759.149  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.543 (BCF = 3.49)
       log Kow used: 1.61 (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:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       1.97            27           1000       
   Water     34.9            360          1000       
   Soil      63.1            720          1000       
   Sediment  0.0883          3.24e+003    0          
     Persistence Time: 429 hr




                    

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