ChemSpider 2D Image | 2-hydroxycerotic acid | C26H52O3

2-hydroxycerotic acid

  • Molecular FormulaC26H52O3
  • Average mass412.689 Da
  • Monoisotopic mass412.391632 Da
  • ChemSpider ID77285

More details:

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

(R)-2-Hydroxycerotic acid
14176-13-7 [RN]
238-029-8 [EINECS]
2-hydroxycerotic acid
2-Hydroxyhexacosanoic acid [ACD/IUPAC Name]
2-Hydroxyhexacosansäure [German] [ACD/IUPAC Name]
2R-hydroxy-hexacosanoic acid
Acide 2-hydroxyhexacosanoïque [French] [ACD/IUPAC Name]
Hexacosanoic acid, 2-hydroxy- [ACD/Index Name]
2-hydroxy-hexacosanoic acid
More...

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

LMFA01050218 [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: 532.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.0±6.0 kJ/mol
Flash Point: 290.0±19.1 °C
Index of Refraction: 1.470
Molar Refractivity: 125.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 1
ACD/LogP: 11.52
ACD/LogD (pH 5.5): 8.18
ACD/BCF (pH 5.5): 303204.88
ACD/KOC (pH 5.5): 73594.70
ACD/LogD (pH 7.4): 6.73
ACD/BCF (pH 7.4): 10641.59
ACD/KOC (pH 7.4): 2582.96
Polar Surface Area: 58 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 450.2±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) =  10.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-012  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  1.66e-005
       log Kow used: 10.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7902e-005 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 :   7.67E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.958E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.65  (KowWin est)
  Log Kaw used:  -2.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8909
   Biowin2 (Non-Linear Model)     :   0.6798
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1101  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0364  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9130
   Biowin6 (MITI Non-Linear Model):   0.9275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1902
 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):  1.47E-008 Pa (1.1E-010 mm Hg)
  Log Koa (Koawin est  ): 13.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  205 
       Octanol/air (Koa) model:  3.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.3269 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.264 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    :  7.816E+004
      Log Koc:  4.893 

 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: 10.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.67E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.58  hours
    Half-Life from Model Lake :      362.1  hours   (15.09 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       0.172           6.53         1000       
   Water     3.58            360          1000       
   Soil      31              720          1000       
   Sediment  65.2            3.24e+003    0          
     Persistence Time: 1.32e+003 hr

Click to predict properties on the Chemicalize site


Advertisement