ChemSpider 2D Image | Hentriacontylic acid | C31H62O2

Hentriacontylic acid

  • Molecular FormulaC31H62O2
  • Average mass466.823 Da
  • Monoisotopic mass466.474976 Da
  • ChemSpider ID34819

More details:






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

38232-01-8 [RN]
Acide héntriacontanoïque [French] [ACD/IUPAC Name]
Henatriacontylic acid
Hentriacontanoic acid [ACD/Index Name] [ACD/IUPAC Name]
Hentriacontansäure [German] [ACD/IUPAC Name]
Hentriacontylic acid [Wiki]
HENTRIACONTANOICACID
Hentriacontic acid

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

H5889_SIGMA [DBID]
LMFA01010031 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 446.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 199.0±13.3 °C
Index of Refraction: 1.463
Molar Refractivity: 147.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 29
#Rule of 5 Violations: 1
ACD/LogP: 15.12
ACD/LogD (pH 5.5): 12.36
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.56
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 873599.38
Polar Surface Area: 37 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 534.9±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) =  14.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-011  (Modified Grain method)
    Subcooled liquid VP: 4E-009 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):  1.678e-009
       log Kow used: 14.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6684e-007 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 :   2.03E-003  atm-m3/mole
   Group Method:   6.58E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.102E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  14.33  (KowWin est)
  Log Kaw used:  -1.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7064
   Biowin2 (Non-Linear Model)     :   0.2435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8305  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8288  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9379
   Biowin6 (MITI Non-Linear Model):   0.9345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3793
 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):  5.33E-007 Pa (4E-009 mm Hg)
  Log Koa (Koawin est  ): 15.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.63 
       Octanol/air (Koa) model:  632 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.8500 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.142 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.336E+007
      Log Koc:  7.523 

 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: 14.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.00658 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.397  hours
    Half-Life from Model Lake :      207.3  hours   (8.638 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       0.168           6.28         1000       
   Water     3.59            360          1000       
   Soil      30.9            720          1000       
   Sediment  65.3            3.24e+003    0          
     Persistence Time: 1.32e+003 hr




                    

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