ChemSpider 2D Image | 2-oxostearic acid | C18H34O3

2-oxostearic acid

  • Molecular FormulaC18H34O3
  • Average mass298.461 Da
  • Monoisotopic mass298.250793 Da
  • ChemSpider ID388461

More details:

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

2-Oxooctadecanoic acid [ACD/IUPAC Name]
2-Oxooctadecansäure [German] [ACD/IUPAC Name]
2-oxostearic acid
Acide 2-oxooctadécanoïque [French] [ACD/IUPAC Name]
Octadecanoic acid, 2-oxo- [ACD/Index Name]
1789750 [Beilstein]
2-oxo-octadecanoic acid
2-oxostearate
4468-17-1 [RN]
80559-38-2 [RN]
More...

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

C00869 [DBID]
CHEBI:30820 [DBID]
LMFA01060119 [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: 399.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 71.3±6.0 kJ/mol
Flash Point: 209.5±15.8 °C
Index of Refraction: 1.461
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 6.73
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 198.52
ACD/KOC (pH 5.5): 242.56
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 25.55
ACD/KOC (pH 7.4): 31.21
Polar Surface Area: 54 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 317.4±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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-007  (Modified Grain method)
    Subcooled liquid VP: 6.39E-006 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):  0.1835
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.055959 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.405E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -5.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7866
   Biowin2 (Non-Linear Model)     :   0.7785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2025  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0718  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7470
   Biowin6 (MITI Non-Linear Model):   0.8184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0154
 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):  0.000852 Pa (6.39E-006 mm Hg)
  Log Koa (Koawin est  ): 11.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00352 
       Octanol/air (Koa) model:  0.0518 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.113 
       Mackay model           :  0.22 
       Octanol/air (Koa) model:  0.805 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1347 E-12 cm3/molecule-sec
      Half-Life =     0.443 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.318 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1218
      Log Koc:  3.085 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6613  hours   (275.5 days)
    Half-Life from Model Lake : 7.229E+004  hours   (3012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.60  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.83  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       0.329           10.6         1000       
   Water     6.47            360          1000       
   Soil      38.1            720          1000       
   Sediment  55.1            3.24e+003    0          
     Persistence Time: 1.07e+003 hr

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