ChemSpider 2D Image | Methyl 3-oxotetradecanoate | C15H28O3

Methyl 3-oxotetradecanoate

  • Molecular FormulaC15H28O3
  • Average mass256.381 Da
  • Monoisotopic mass256.203857 Da
  • ChemSpider ID80932

More details:

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

22348-97-6 [RN]
244-929-1 [EINECS]
3-Oxotétradécanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-oxotetradecanoate [ACD/IUPAC Name]
Methyl-3-oxotetradecanoat [German] [ACD/IUPAC Name]
Tetradecanoic acid, 3-oxo-, methyl ester [ACD/Index Name]
[22348-97-6] [RN]
141-30-0 [RN]
220717-59-9 [RN]
22876-39-7 [RN]
More...

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 296.9±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.7±3.0 kJ/mol
    Flash Point: 121.5±18.5 °C
    Index of Refraction: 1.443
    Molar Refractivity: 73.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 5.50
    ACD/LogD (pH 5.5): 5.19
    ACD/BCF (pH 5.5): 5204.55
    ACD/KOC (pH 5.5): 15913.98
    ACD/LogD (pH 7.4): 5.19
    ACD/BCF (pH 7.4): 5201.67
    ACD/KOC (pH 7.4): 15905.16
    Polar Surface Area: 43 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 32.1±3.0 dyne/cm
    Molar Volume: 276.7±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000176  (Modified Grain method)
    Subcooled liquid VP: 0.000544 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):  5.463
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5053 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.087E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -4.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9149
   Biowin2 (Non-Linear Model)     :   0.9921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0487  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9536  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9553
   Biowin6 (MITI Non-Linear Model):   0.9596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4251
 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):  0.0725 Pa (0.000544 mm Hg)
  Log Koa (Koawin est  ): 8.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.14E-005 
       Octanol/air (Koa) model:  4.95E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00149 
       Mackay model           :  0.0033 
       Octanol/air (Koa) model:  0.00395 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9842 E-12 cm3/molecule-sec
      Half-Life =     0.630 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.557 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00239 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  494.1
      Log Koc:  2.694 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.704E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.063  days   
  Kb Half-Life at pH 7:     140.631  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.547 (BCF = 35.22)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        468  hours   (19.5 days)
    Half-Life from Model Lake :       5240  hours   (218.3 days)

 Removal In Wastewater Treatment:
    Total removal:              41.04  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.57  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.17            15.1         1000       
   Water     22.8            360          1000       
   Soil      71.4            720          1000       
   Sediment  4.69            3.24e+003    0          
     Persistence Time: 495 hr

    Click to predict properties on the Chemicalize site


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