ChemSpider 2D Image | Pentadecanoate | C15H29O2

Pentadecanoate

  • Molecular FormulaC15H29O2
  • Average mass241.390 Da
  • Monoisotopic mass241.217300 Da
  • ChemSpider ID11200786

  • Charge - Charge

More details:

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

2-Tridecyl acetate
n-Pentadecanoate
n-Tetradecylformate
Pentadecanoat [German] [ACD/IUPAC Name]
Pentadecanoate [ACD/IUPAC Name]
Pentadécanoate [French] [ACD/IUPAC Name]
Pentadecanoic acid, ion(1-) [ACD/Index Name]
5572-24-7 [RN]
  • Miscellaneous

    • Chemical Class:

      A straight-chain, saturated fatty acid anion resulting from the deprotonation of the carboxy group of pentadecanoic acid. It is the major species at pH 7.3. ChEBI CHEBI:78795

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

Density:
Boiling Point: 330.4±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 149.6±12.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.62
ACD/LogD (pH 5.5): 5.80
ACD/BCF (pH 5.5): 9673.06
ACD/KOC (pH 5.5): 14730.85
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 155.19
ACD/KOC (pH 7.4): 236.33
Polar Surface Area: 40 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000134  (Modified Grain method)
    MP  (exp database):  52.3 deg C
    BP  (exp database):  339.1 deg C
    VP  (exp database):  4.35E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 8.1E-007 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1925
       log Kow used: 6.47 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  12 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3251 mg/L
    Wat Sol (Exper. database match) =  12.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-005  atm-m3/mole
   Group Method:   2.62E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.220E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.47  (KowWin est)
  Log Kaw used:  -3.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8133
   Biowin2 (Non-Linear Model)     :   0.8863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3264  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1526  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8150
   Biowin6 (MITI Non-Linear Model):   0.9060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9634
 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):  0.000108 Pa (8.1E-007 mm Hg)
  Log Koa (Koawin est  ): 9.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0278 
       Octanol/air (Koa) model:  0.000813 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.501 
       Mackay model           :  0.69 
       Octanol/air (Koa) model:  0.0611 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2413 E-12 cm3/molecule-sec
      Half-Life =     0.586 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.036 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.595 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1860
      Log Koc:  3.270 

 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: 6.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      36.38  hours   (1.516 days)
    Half-Life from Model Lake :      527.4  hours   (21.98 days)

 Removal In Wastewater Treatment:
    Total removal:              93.39  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.61  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       0.947           14.1         1000       
   Water     7.71            208          1000       
   Soil      33.7            416          1000       
   Sediment  57.6            1.87e+003    0          
     Persistence Time: 595 hr

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