ChemSpider 2D Image | MFCD00012224 | C19H36O3

MFCD00012224

  • Molecular FormulaC19H36O3
  • Average mass312.487 Da
  • Monoisotopic mass312.266449 Da
  • ChemSpider ID121231

More details:

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

12-oxo Stearic Acid methyl ester
12-Oxooctadécanoate de méthyle [French] [ACD/IUPAC Name]
12-oxo-octadecanoic acid, methyl ester
2380-27-0 [RN]
Methyl 12-ketostearate
Methyl 12-oxooctadecanoate [ACD/IUPAC Name]
Methyl-12-oxooctadecanoat [German] [ACD/IUPAC Name]
MFCD00012224
Octadecanoic acid, 12-oxo-, methyl ester [ACD/Index Name]
12-oxo Stearic Acid methyl ester|12-oxo-octadecanoic acid, methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

303356_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 394.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 166.7±20.4 °C
Index of Refraction: 1.449
Molar Refractivity: 91.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 6.17
ACD/LogD (pH 5.5): 6.11
ACD/BCF (pH 5.5): 25916.83
ACD/KOC (pH 5.5): 50214.21
ACD/LogD (pH 7.4): 6.11
ACD/BCF (pH 7.4): 25916.83
ACD/KOC (pH 7.4): 50214.21
Polar Surface Area: 43 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 342.8±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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-006  (Modified Grain method)
    Subcooled liquid VP: 4.02E-005 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):  0.05461
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.047714 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.23E-006  atm-m3/mole
   Group Method:   1.94E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.089E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  -3.594  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8882
   Biowin2 (Non-Linear Model)     :   0.9827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9247  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8727  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9860
   Biowin6 (MITI Non-Linear Model):   0.9632
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5290
 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):  0.00536 Pa (4.02E-005 mm Hg)
  Log Koa (Koawin est  ): 9.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00056 
       Octanol/air (Koa) model:  0.00146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0198 
       Mackay model           :  0.0429 
       Octanol/air (Koa) model:  0.105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.2913 E-12 cm3/molecule-sec
      Half-Life =     0.423 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.075 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0313 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5717
      Log Koc:  3.757 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.016E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.000  days   
  Kb Half-Life at pH 7:       7.283  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.559 (BCF = 362.6)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      535.3  hours   (22.3 days)
    Half-Life from Model Lake :       5988  hours   (249.5 days)

 Removal In Wastewater Treatment:
    Total removal:              92.79  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.01  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.401           10.1         1000       
   Water     6.43            360          1000       
   Soil      34.4            720          1000       
   Sediment  58.8            3.24e+003    0          
     Persistence Time: 1.03e+003 hr

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