ChemSpider 2D Image | 12R-Hydroxy-9-octadecenoic acid | C18H34O3

12R-Hydroxy-9-octadecenoic acid

  • Molecular FormulaC18H34O3
  • Average mass298.461 Da
  • Monoisotopic mass298.250793 Da
  • ChemSpider ID21230684

More details:

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

12R-Hydroxy-9-octadecenoic acid
12-Hydroxy-9-octadecenoic acid [ACD/IUPAC Name]
12-Hydroxy-9-octadecensäure [German] [ACD/IUPAC Name]
9-Octadecenoic acid, 12-hydroxy- [ACD/Index Name]
Acide 12-hydroxy-9-octadécénoïque [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 416.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.4±6.0 kJ/mol
Flash Point: 219.8±18.3 °C
Index of Refraction: 1.480
Molar Refractivity: 88.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 1351.62
ACD/KOC (pH 5.5): 3597.38
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 21.68
ACD/KOC (pH 7.4): 57.69
Polar Surface Area: 58 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 311.8±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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00449  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  5.5 deg C
    BP  (exp database):  245 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5198
       log Kow used: 6.19 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3460 mg/L (25 deg C)
        Exper. Ref:  SEIDELL,A (1941)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.88286 mg/L
    Wat Sol (Exper. database match) =  3460.00
       Exper. Ref:  SEIDELL,A (1941)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-009  atm-m3/mole
   Group Method:   3.70E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.392E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -7.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9453
   Biowin2 (Non-Linear Model)     :   0.9149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3625  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2012  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7710
   Biowin6 (MITI Non-Linear Model):   0.8331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7833
 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):  0.575 Pa (0.00431 mm Hg)
  Log Koa (Koawin est  ): 13.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E-006 
       Octanol/air (Koa) model:  5.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000189 
       Mackay model           :  0.000417 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.5254 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  92.1254 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.519 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.393 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000303 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  571.8
      Log Koc:  2.757 

 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: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.734E+006  hours   (1.139E+005 days)
    Half-Life from Model Lake : 2.982E+007  hours   (1.243E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.81  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.04  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       0.00629         1.25         1000       
   Water     7.5             208          1000       
   Soil      49.5            416          1000       
   Sediment  43              1.87e+003    0          
     Persistence Time: 739 hr

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