ChemSpider 2D Image | 26-Methylheptacosanoic acid | C28H56O2

26-Methylheptacosanoic acid

  • Molecular FormulaC28H56O2
  • Average mass424.743 Da
  • Monoisotopic mass424.428040 Da
  • ChemSpider ID4445737

More details:

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

26-Methylheptacosanoic acid [ACD/IUPAC Name]
26-Methylheptacosansäure [German] [ACD/IUPAC Name]
Acide 26-méthylheptacosanoïque [French] [ACD/IUPAC Name]
Heptacosanoic acid, 26-methyl- [ACD/Index Name]
26-methyl-heptacosanoic acid
5638-08-4 [RN]
Isomontanic acid

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

LMFA01020026 [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: 533.2±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 88.5±6.0 kJ/mol
Flash Point: 303.1±9.6 °C
Index of Refraction: 1.461
Molar Refractivity: 133.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 1
ACD/LogP: 13.35
ACD/LogD (pH 5.5): 10.25
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3888347.50
ACD/LogD (pH 7.4): 8.45
ACD/BCF (pH 7.4): 374911.16
ACD/KOC (pH 7.4): 62378.84
Polar Surface Area: 37 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 485.7±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) =  12.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.72E-010  (Modified Grain method)
    Subcooled liquid VP: 4.61E-008 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):  6.474e-008
       log Kow used: 12.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2476e-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 :   8.67E-004  atm-m3/mole
   Group Method:   2.81E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.665E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  12.78  (KowWin est)
  Log Kaw used:  -1.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6180
   Biowin2 (Non-Linear Model)     :   0.0847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6251  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6205  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7658
   Biowin6 (MITI Non-Linear Model):   0.8382
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3216
 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):  6.15E-006 Pa (4.61E-008 mm Hg)
  Log Koa (Koawin est  ): 14.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.488 
       Octanol/air (Koa) model:  41.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6025 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.507 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.456E+006
      Log Koc:  6.649 

 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: 12.78 (estimated)

 Volatilization from Water:
    Henry LC:  0.00281 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.532  hours
    Half-Life from Model Lake :      200.4  hours   (8.352 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       0.0732          7.01         1000       
   Water     1.82            900          1000       
   Soil      31.1            1.8e+003     1000       
   Sediment  67              8.1e+003     0          
     Persistence Time: 3.31e+003 hr

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