ChemSpider 2D Image | 2-Methylpentadecanoic acid | C16H32O2

2-Methylpentadecanoic acid

  • Molecular FormulaC16H32O2
  • Average mass256.424 Da
  • Monoisotopic mass256.240234 Da
  • ChemSpider ID82554

More details:

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

246-883-8 [EINECS]
25354-92-1 [RN]
2-Methylpentadecanoic acid [ACD/IUPAC Name]
2-Methylpentadecansäure [German] [ACD/IUPAC Name]
Acide 2-méthylpentadécanoïque [French] [ACD/IUPAC Name]
Pentadecanoic acid, 2-methyl- [ACD/Index Name]
[25354-92-1] [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 371.0±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±6.0 kJ/mol
    Flash Point: 207.1±7.4 °C
    Index of Refraction: 1.453
    Molar Refractivity: 77.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 6.97
    ACD/LogD (pH 5.5): 6.16
    ACD/BCF (pH 5.5): 18520.09
    ACD/KOC (pH 5.5): 23947.02
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 299.71
    ACD/KOC (pH 7.4): 387.53
    Polar Surface Area: 37 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 32.7±3.0 dyne/cm
    Molar Volume: 287.6±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) =  6.89
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  351.84  (Adapted Stein & Brown method)
        Melting Pt (deg C):  108.69  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.8E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000119 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):  0.07083
           log Kow used: 6.89 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.16737 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.89E-005  atm-m3/mole
       Group Method:   5.73E-005  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  8.575E-005 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.89  (KowWin est)
      Log Kaw used:  -2.928  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.818
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8066
       Biowin2 (Non-Linear Model)     :   0.8646
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.2954  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.1324  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6736
       Biowin6 (MITI Non-Linear Model):   0.7942
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6920
     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):  0.0159 Pa (0.000119 mm Hg)
      Log Koa (Koawin est  ): 9.818
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000189 
           Octanol/air (Koa) model:  0.00161 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00678 
           Mackay model           :  0.0149 
           Octanol/air (Koa) model:  0.114 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  19.3366 E-12 cm3/molecule-sec
          Half-Life =     0.553 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.638 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0108 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3076
          Log Koc:  3.488 
     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 = 1.750 (BCF = 56.23)
           log Kow used: 6.89 (estimated)
     Volatilization from Water:
        Henry LC:  5.73E-005 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:         18  hours
        Half-Life from Model Lake :      330.6  hours   (13.77 days)
     Removal In Wastewater Treatment:
        Total removal:              93.79  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.01  percent
        Total to Air:                0.01  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.836           13.3         1000       
       Water     6.48            208          1000       
       Soil      31.4            416          1000       
       Sediment  61.3            1.87e+003    0          
         Persistence Time: 640 hr

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