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ChemSpider 2D Image | 14-Methylhexadecanoic acid | C17H34O2

14-Methylhexadecanoic acid

  • Molecular FormulaC17H34O2
  • Average mass270.451 Da
  • Monoisotopic mass270.255890 Da
  • ChemSpider ID20849

More details:






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

14-Methylhexadecanoic acid [ACD/IUPAC Name]
14-Methylhexadecansäure [German] [ACD/IUPAC Name]
Acide 14-méthylhexadécanoïque [French] [ACD/IUPAC Name]
Hexadecanoic acid, 14-methyl- [ACD/Index Name]
(+)-14-methyl palmitic acid
(S)-14-Methylhexadecanoic acid
[5918-29-6]
14-Methyl hexadecanoic acid
14-methyl Palmitic Acid
14-methyl-hexadecanoic acid
More...

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

LMFA01020011 [DBID]
M3164_SIGMA [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 386.1±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 69.7±6.0 kJ/mol
Flash Point: 216.6±7.4 °C
Index of Refraction: 1.454
Molar Refractivity: 82.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.50
ACD/LogD (pH 5.5): 5.76
ACD/BCF (pH 5.5): 8984.02
ACD/KOC (pH 5.5): 13970.49
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 144.13
ACD/KOC (pH 7.4): 224.12
Polar Surface Area: 37 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 304.2±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) =  7.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.78E-006  (Modified Grain method)
    Subcooled liquid VP: 6.32E-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):  0.02248
       log Kow used: 7.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051261 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 :   3.84E-005  atm-m3/mole
   Group Method:   6.29E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.232E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.38  (KowWin est)
  Log Kaw used:  -2.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6915
   Biowin2 (Non-Linear Model)     :   0.4530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9661  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8431  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6812
   Biowin6 (MITI Non-Linear Model):   0.7982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0357
 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):  0.00843 Pa (6.32E-005 mm Hg)
  Log Koa (Koawin est  ): 10.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000356 
       Octanol/air (Koa) model:  0.00375 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0127 
       Mackay model           :  0.0277 
       Octanol/air (Koa) model:  0.231 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3436 E-12 cm3/molecule-sec
      Half-Life =     0.501 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.014 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5557
      Log Koc:  3.745 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.38 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      16.99  hours
    Half-Life from Model Lake :      323.2  hours   (13.47 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.398           12           1000       
   Water     3.93            360          1000       
   Soil      28.4            720          1000       
   Sediment  67.3            3.24e+003    0          
     Persistence Time: 1.23e+003 hr




                    

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