ChemSpider 2D Image | CETYL PALMITATE | C32H64O2

CETYL PALMITATE

  • Molecular FormulaC32H64O2
  • Average mass480.849 Da
  • Monoisotopic mass480.490631 Da
  • ChemSpider ID10427

More details:

Featured data source
The Merck Index Online

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

1-Hexadecyl hexadecanoate
309-375-8 [EINECS]
540-10-3 [RN]
CETYL PALMITATE
Cetyl palmitate 15
Cetyl palmitate 95
Hexadecanoic acid hexadecyl ester
Hexadecanoic acid, hexadecyl ester [ACD/Index Name]
hexadecanyl hexadecanoate
hexadecyl hexadecanoate
More...

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

5ZA2S6B08X [DBID]
388335_ALDRICH [DBID]
AI3-30713 [DBID]
BRN 1805188 [DBID]
BRN 1805197 [DBID]
C13821 [DBID]
LMFA07010001 [DBID]
NSC 57589 [DBID]
NSC57589 [DBID]
P0169_SIGMA [DBID]
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 507.0±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 269.8±11.1 °C
Index of Refraction: 1.455
Molar Refractivity: 152.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 30
#Rule of 5 Violations: 1
ACD/LogP: 15.59
ACD/LogD (pH 5.5): 14.67
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 14.67
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 26 Å2
Polarizability: 60.3±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 560.2±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) =  14.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-008  (Modified Grain method)
    MP  (exp database):  54 deg C
    Subcooled liquid VP: 2.77E-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):  3.134e-010
       log Kow used: 14.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8087e-007 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-001  atm-m3/mole
   Group Method:   2.50E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.028E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  14.61  (KowWin est)
  Log Kaw used:  1.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9097
   Biowin2 (Non-Linear Model)     :   0.9811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8734  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9211  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0592
   Biowin6 (MITI Non-Linear Model):   0.9730
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9670
 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):  3.69E-006 Pa (2.77E-008 mm Hg)
  Log Koa (Koawin est  ): 13.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.812 
       Octanol/air (Koa) model:  3.77 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1526 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.197 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.785E+008
      Log Koc:  8.252 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.077E-002  L/mol-sec
  Kb Half-Life at pH 8:       2.040  years  
  Kb Half-Life at pH 7:      20.398  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 14.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.5 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.238  hours
    Half-Life from Model Lake :      208.3  hours   (8.679 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       0.19            6.39         1000       
   Water     3.64            360          1000       
   Soil      29.9            720          1000       
   Sediment  66.3            3.24e+003    0          
     Persistence Time: 1.29e+003 hr

Click to predict properties on the Chemicalize site


Advertisement