ChemSpider 2D Image | 27-Hydroxyoctacosanoic acid | C28H56O3

27-Hydroxyoctacosanoic acid

  • Molecular FormulaC28H56O3
  • Average mass440.742 Da
  • Monoisotopic mass440.422943 Da
  • ChemSpider ID114688

More details:

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

27-Hydroxyoctacosanoic acid [ACD/IUPAC Name]
27-Hydroxyoctacosansäure [German] [ACD/IUPAC Name]
Acide 27-hydroxyoctacosanoïque [French] [ACD/IUPAC Name]
Octacosanoic acid, 27-hydroxy- [ACD/Index Name]
121822-56-8 [RN]
27-Hoca

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 558.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.6±6.0 kJ/mol
Flash Point: 305.7±19.1 °C
Index of Refraction: 1.470
Molar Refractivity: 134.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 1
ACD/LogP: 11.34
ACD/LogD (pH 5.5): 9.03
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 841231.06
ACD/LogD (pH 7.4): 7.23
ACD/BCF (pH 7.4): 44166.55
ACD/KOC (pH 7.4): 13495.45
Polar Surface Area: 58 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 483.2±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) =  11.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-013  (Modified Grain method)
    Subcooled liquid VP: 2.12E-011 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):  2.963e-006
       log Kow used: 11.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5128e-006 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 :   3.17E-008  atm-m3/mole
   Group Method:   4.45E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.995E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.32  (KowWin est)
  Log Kaw used:  -5.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7691
   Biowin2 (Non-Linear Model)     :   0.1840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7497  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7269  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9283
   Biowin6 (MITI Non-Linear Model):   0.9307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5599
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.83E-009 Pa (2.12E-011 mm Hg)
  Log Koa (Koawin est  ): 17.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+003 
       Octanol/air (Koa) model:  3.95E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.9537 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.920 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    :  2.486E+005
      Log Koc:  5.396 

 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: 11.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.762E+004  hours   (1151 days)
    Half-Life from Model Lake : 3.015E+005  hours   (1.256E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0639          5.84         1000       
   Water     1.83            900          1000       
   Soil      30.8            1.8e+003     1000       
   Sediment  67.3            8.1e+003     0          
     Persistence Time: 3.29e+003 hr

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