ChemSpider 2D Image | Octyl palmitate | C24H48O2

Octyl palmitate

  • Molecular FormulaC24H48O2
  • Average mass368.637 Da
  • Monoisotopic mass368.365417 Da
  • ChemSpider ID77246

More details:

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

16958-85-3 [RN]
241-028-5 [EINECS]
Hexadecanoic acid, octyl ester [ACD/Index Name]
octyl hexadecanoate
Octyl palmitate [ACD/IUPAC Name]
Octylpalmitat [German] [ACD/IUPAC Name]
Palmitate d'octyle [French] [ACD/IUPAC Name]
29806-73-3 [RN]
2-Ethylhexyl palmitate [ACD/IUPAC Name]
67827-62-7 [RN]
More...

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

AI3-30712 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 414.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 209.9±9.7 °C
Index of Refraction: 1.450
Molar Refractivity: 115.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 1
ACD/LogP: 11.34
ACD/LogD (pH 5.5): 11.07
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.07
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 26 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 428.2±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) =  10.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.42E-007  (Modified Grain method)
    Subcooled liquid VP: 5.61E-006 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):  3.571e-006
       log Kow used: 10.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9623e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-002  atm-m3/mole
   Group Method:   1.58E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.362E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.69  (KowWin est)
  Log Kaw used:  0.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9631
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1214  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0830  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9977
   Biowin6 (MITI Non-Linear Model):   0.9673
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7591
 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):  0.000748 Pa (5.61E-006 mm Hg)
  Log Koa (Koawin est  ): 10.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00401 
       Octanol/air (Koa) model:  0.00437 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.127 
       Mackay model           :  0.243 
       Octanol/air (Koa) model:  0.259 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8483 E-12 cm3/molecule-sec
      Half-Life =     0.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.449 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.185 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.333E+006
      Log Koc:  6.125 

 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: 10.69 (estimated)

 Volatilization from Water:
    Henry LC:  0.158 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.966  hours
    Half-Life from Model Lake :      182.4  hours   (7.602 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.287           8.9          1000       
   Water     3.7             360          1000       
   Soil      28.6            720          1000       
   Sediment  67.4            3.24e+003    0          
     Persistence Time: 1.26e+003 hr

Click to predict properties on the Chemicalize site


Advertisement