ChemSpider 2D Image | 10,11-Dihydroxy-9,12-dioxooctadecanoic acid | C18H32O6

10,11-Dihydroxy-9,12-dioxooctadecanoic acid

  • Molecular FormulaC18H32O6
  • Average mass344.443 Da
  • Monoisotopic mass344.219879 Da
  • ChemSpider ID192469

More details:

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

10,11-Dihydroxy-9,12-dioxooctadecanoic acid [ACD/IUPAC Name]
10,11-Dihydroxy-9,12-dioxooctadecansäure [German] [ACD/IUPAC Name]
Acide 10,11-dihydroxy-9,12-dioxooctadécanoïque [French] [ACD/IUPAC Name]
Octadecanoic acid, 10,11-dihydroxy-9,12-dioxo- [ACD/Index Name]
5416-59-1 [RN]
6267-93-2 [RN]

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

AIDS124030 [DBID]
AIDS-124030 [DBID]
NSC 6846 [DBID]
NSC6846 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 563.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.3±6.0 kJ/mol
Flash Point: 308.8±26.6 °C
Index of Refraction: 1.492
Molar Refractivity: 90.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 16.40
ACD/KOC (pH 5.5): 152.54
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.44
Polar Surface Area: 112 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 310.3±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-012  (Modified Grain method)
    Subcooled liquid VP: 1.02E-010 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):  4.215
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.218 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 :   1.81E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.215E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -8.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0958
   Biowin2 (Non-Linear Model)     :   0.8737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3759  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2199  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9184
   Biowin6 (MITI Non-Linear Model):   0.9141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0875
 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):  1.36E-008 Pa (1.02E-010 mm Hg)
  Log Koa (Koawin est  ): 12.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  221 
       Octanol/air (Koa) model:  0.538 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.8615 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.075 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.003E+006  hours   (2.501E+005 days)
    Half-Life from Model Lake : 6.549E+007  hours   (2.729E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.507           4.15         1000       
   Water     24.5            208          1000       
   Soil      71.9            416          1000       
   Sediment  3.13            1.87e+003    0          
     Persistence Time: 316 hr

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