ChemSpider 2D Image | Pentacosylic acid | C25H50O2

Pentacosylic acid

  • Molecular FormulaC25H50O2
  • Average mass382.663 Da
  • Monoisotopic mass382.381073 Da
  • ChemSpider ID10036

More details:






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

506-38-7 [RN]
Acide pentacosanoïque [French] [ACD/IUPAC Name]
n-Pentacosanoic acid
Pentacosanoic acid [ACD/Index Name] [ACD/IUPAC Name]
Pentacosansäure [German] [ACD/IUPAC Name]
Pentacosylic acid [Wiki]
Hyenic acid
208-036-0 [EINECS]
PENTACOSANOICACID

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

LMFA01010025 [DBID]
NSC 89289 [DBID]
NSC89289 [DBID]
P8911_SIGMA [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 412.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 185.0±13.3 °C
Index of Refraction: 1.460
Molar Refractivity: 119.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 1
ACD/LogP: 11.94
ACD/LogD (pH 5.5): 9.84
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2330721.00
ACD/LogD (pH 7.4): 8.05
ACD/BCF (pH 7.4): 183399.31
ACD/KOC (pH 7.4): 37390.61
Polar Surface Area: 37 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 435.8±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) =  11.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.02E-009  (Modified Grain method)
    Subcooled liquid VP: 2.3E-007 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):  1.852e-006
       log Kow used: 11.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1884e-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 :   3.70E-004  atm-m3/mole
   Group Method:   8.29E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.637E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.38  (KowWin est)
  Log Kaw used:  -1.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.200
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7465
   Biowin2 (Non-Linear Model)     :   0.5154
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0165  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9503  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8918
   Biowin6 (MITI Non-Linear Model):   0.9249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2233
 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):  3.07E-005 Pa (2.3E-007 mm Hg)
  Log Koa (Koawin est  ): 13.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0978 
       Octanol/air (Koa) model:  3.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.779 
       Mackay model           :  0.887 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3717 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.965 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.833 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.474E+005
      Log Koc:  5.928 

 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: 11.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.000829 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.378  hours
    Half-Life from Model Lake :      200.9  hours   (8.37 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       0.207           7.93         1000       
   Water     3.58            360          1000       
   Soil      31              720          1000       
   Sediment  65.2            3.24e+003    0          
     Persistence Time: 1.32e+003 hr




                    

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