ChemSpider 2D Image | 3-oxopalmitic acid | C16H30O3

3-oxopalmitic acid

  • Molecular FormulaC16H30O3
  • Average mass270.408 Da
  • Monoisotopic mass270.219482 Da
  • ChemSpider ID4446124

More details:






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

3-Oxohexadecanoic acid [ACD/IUPAC Name]
3-Oxohexadecansäure [German] [ACD/IUPAC Name]
3-oxopalmitic acid
Acide 3-oxohexadécanoïque [French] [ACD/IUPAC Name]
Hexadecanoic acid, 3-oxo- [ACD/Index Name]
3-keto palmitic acid
3-Oxohexadecanoate
3-Oxo-hexadecanoate
3-oxo-hexadecanoic acid

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

CHEBI:37251 [DBID]
LMFA01060051 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 395.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 70.9±6.0 kJ/mol
Flash Point: 207.2±19.7 °C
Index of Refraction: 1.459
Molar Refractivity: 77.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 137.76
ACD/KOC (pH 5.5): 323.89
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 4.05
ACD/KOC (pH 7.4): 9.53
Polar Surface Area: 54 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 284.4±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-006  (Modified Grain method)
    Subcooled liquid VP: 2.33E-005 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):  2.878
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1322 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 :   1.10E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.337E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -6.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8068
   Biowin2 (Non-Linear Model)     :   0.7690
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2421  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0900  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8494
   Biowin6 (MITI Non-Linear Model):   0.9080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5715
 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):  0.00311 Pa (2.33E-005 mm Hg)
  Log Koa (Koawin est  ): 11.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000966 
       Octanol/air (Koa) model:  0.0444 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0337 
       Mackay model           :  0.0717 
       Octanol/air (Koa) model:  0.78 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4209 E-12 cm3/molecule-sec
      Half-Life =     0.524 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.285 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0527 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  314.2
      Log Koc:  2.497 

 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: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.753E+004  hours   (3647 days)
    Half-Life from Model Lake :  9.55E+005  hours   (3.979E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.145           12.6         1000       
   Water     14.1            360          1000       
   Soil      72.4            720          1000       
   Sediment  13.3            3.24e+003    0          
     Persistence Time: 809 hr




                    

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