ChemSpider 2D Image | Ethyl 2-oxoheptanoate | C9H16O3

Ethyl 2-oxoheptanoate

  • Molecular FormulaC9H16O3
  • Average mass172.221 Da
  • Monoisotopic mass172.109940 Da
  • ChemSpider ID9919795

More details:

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

13088-50-1 [RN]
2-Oxoheptanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-oxoheptanoate [ACD/IUPAC Name]
Ethyl-2-oxoheptanoat [German] [ACD/IUPAC Name]
Heptanoic acid, 2-oxo-, ethyl ester [ACD/Index Name]
[13088-50-1] [RN]
2-Oxo-heptanoic acid ethyl ester
3-Ethoxy-7-oxaspiro[3.5]nonan-1-one [ACD/IUPAC Name]
Ethyl2-oxoheptanoate
ETHYL-2-OXOHEPTANOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 231.6±9.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.8±3.0 kJ/mol
    Flash Point: 90.8±15.9 °C
    Index of Refraction: 1.426
    Molar Refractivity: 45.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 45.32
    ACD/KOC (pH 5.5): 533.54
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 45.32
    ACD/KOC (pH 7.4): 533.54
    Polar Surface Area: 43 Å2
    Polarizability: 18.1±0.5 10-24cm3
    Surface Tension: 31.2±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0832  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3151
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  897.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.984E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -3.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9482
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2571  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0973  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7914
   Biowin6 (MITI Non-Linear Model):   0.8990
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6610
 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):  10.4 Pa (0.0783 mm Hg)
  Log Koa (Koawin est  ): 5.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E-007 
       Octanol/air (Koa) model:  6.59E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.04E-005 
       Mackay model           :  2.3E-005 
       Octanol/air (Koa) model:  5.27E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7328 E-12 cm3/molecule-sec
      Half-Life =     1.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.187 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.67E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.38
      Log Koc:  1.264 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.454 (BCF = 2.844)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      268.1  hours   (11.17 days)
    Half-Life from Model Lake :       3035  hours   (126.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.6             26.4         1000       
   Water     35.7            208          1000       
   Soil      60.6            416          1000       
   Sediment  0.079           1.87e+003    0          
     Persistence Time: 259 hr

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