ChemSpider 2D Image | 9,10-Dioxostearic Acid | C18H32O4

9,10-Dioxostearic Acid

  • Molecular FormulaC18H32O4
  • Average mass312.444 Da
  • Monoisotopic mass312.230072 Da
  • ChemSpider ID4472334

More details:

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

656-73-5 [RN]
9,10-Dioxooctadecanoic acid [ACD/IUPAC Name]
9,10-Dioxooctadecansäure [German] [ACD/IUPAC Name]
9,10-Dioxostearic Acid
Acide 9,10-dioxooctadécanoïque [French] [ACD/IUPAC Name]
Octadecanoic acid, 9,10-dioxo- [ACD/Index Name]
9,10-diketostearic acid
9,10-dioxo-octadecanoic acid
Stearoxylic Acid

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

68VDA4E84Q [DBID]
LMFA01060121 [DBID]
UNII:68VDA4E84Q [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: 435.3±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±6.0 kJ/mol
Flash Point: 231.2±20.5 °C
Index of Refraction: 1.466
Molar Refractivity: 87.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 719.51
ACD/KOC (pH 5.5): 2282.96
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 11.52
ACD/KOC (pH 7.4): 36.57
Polar Surface Area: 71 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 314.5±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.5E-008  (Modified Grain method)
    Subcooled liquid VP: 1.78E-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):  5.458
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33443 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.896E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -8.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7799
   Biowin2 (Non-Linear Model)     :   0.7424
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1716  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0516  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6560
   Biowin6 (MITI Non-Linear Model):   0.6621
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9894
 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):  0.000237 Pa (1.78E-006 mm Hg)
  Log Koa (Koawin est  ): 12.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0126 
       Octanol/air (Koa) model:  2.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.313 
       Mackay model           :  0.503 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6861 E-12 cm3/molecule-sec
      Half-Life =     0.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.199 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.408 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.4
      Log Koc:  2.095 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.772E+007  hours   (7.384E+005 days)
    Half-Life from Model Lake : 1.933E+008  hours   (8.055E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.00154         10.4         1000       
   Water     15.2            360          1000       
   Soil      81              720          1000       
   Sediment  3.74            3.24e+003    0          
     Persistence Time: 810 hr

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