ChemSpider 2D Image | Ethyl 6,6-dimethyl-5-oxoheptanoate | C11H20O3

Ethyl 6,6-dimethyl-5-oxoheptanoate

  • Molecular FormulaC11H20O3
  • Average mass200.275 Da
  • Monoisotopic mass200.141251 Da
  • ChemSpider ID19179018

More details:

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

6,6-Diméthyl-5-oxoheptanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6,6-dimethyl-5-oxoheptanoate [ACD/IUPAC Name]
Ethyl-6,6-dimethyl-5-oxoheptanoat [German] [ACD/IUPAC Name]
Heptanoic acid, 6,6-dimethyl-5-oxo-, ethyl ester [ACD/Index Name]
[569685-78-5] [RN]
569685-78-5 [RN]
ethyl 6,6-dimethyl -5-oxoheptanoate
MFCD01320335 [MDL number]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 266.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 110.2±19.9 °C
Index of Refraction: 1.433
Molar Refractivity: 54.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.26
ACD/KOC (pH 5.5): 418.29
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.26
ACD/KOC (pH 7.4): 418.29
Polar Surface Area: 43 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 210.8±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0265  (Modified Grain method)
    Subcooled liquid VP: 0.0311 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  647.3
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1488.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.46E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.079E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -4.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6493
   Biowin2 (Non-Linear Model)     :   0.8878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6622  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6121  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8447
   Biowin6 (MITI Non-Linear Model):   0.9019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0675
 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):  4.15 Pa (0.0311 mm Hg)
  Log Koa (Koawin est  ): 6.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23E-007 
       Octanol/air (Koa) model:  1.28E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.61E-005 
       Mackay model           :  5.79E-005 
       Octanol/air (Koa) model:  0.000103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9510 E-12 cm3/molecule-sec
      Half-Life =     1.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.339 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.2E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.62
      Log Koc:  1.457 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.949 (BCF = 8.885)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1284  hours   (53.5 days)
    Half-Life from Model Lake : 1.413E+004  hours   (588.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.43  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.01            28.7         1000       
   Water     27.2            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.126           8.1e+003     0          
     Persistence Time: 908 hr

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