ChemSpider 2D Image | 3-Octanyl palmitate | C24H48O2

3-Octanyl palmitate

  • Molecular FormulaC24H48O2
  • Average mass368.637 Da
  • Monoisotopic mass368.365417 Da
  • ChemSpider ID8649628

More details:






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

3-Octanyl palmitate [ACD/IUPAC Name]
3-Octanylpalmitat [German] [ACD/IUPAC Name]
ethylhexyl palmitate
Hexadecanoic acid, 1-ethylhexyl ester [ACD/Index Name]
Palmitate de 3-octanyle [French] [ACD/IUPAC Name]
palmitato de etilexila [Portuguese]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 407.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 203.7±9.7 °C
Index of Refraction: 1.449
Molar Refractivity: 115.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 1
ACD/LogP: 11.15
ACD/LogD (pH 5.5): 10.72
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.72
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: 30.7±3.0 dyne/cm
Molar Volume: 428.6±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) =  10.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-006  (Modified Grain method)
    Subcooled liquid VP: 8.31E-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):  4.127e-006
       log Kow used: 10.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9646e-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:   2.62E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.199E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.61  (KowWin est)
  Log Kaw used:  0.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.170
      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)    :   0.8486
   Biowin6 (MITI Non-Linear Model):   0.9204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4617
 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):  0.00111 Pa (8.31E-006 mm Hg)
  Log Koa (Koawin est  ): 10.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00271 
       Octanol/air (Koa) model:  0.00363 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0891 
       Mackay model           :  0.178 
       Octanol/air (Koa) model:  0.225 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.1962 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.251 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.226E+006
      Log Koc:  6.089 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.234E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.036  years  
  Kb Half-Life at pH 7:      30.359  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 10.61 (estimated)

 Volatilization from Water:
    Henry LC:  0.262 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.964  hours
    Half-Life from Model Lake :      182.4  hours   (7.601 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       0.281           8.5          1000       
   Water     3.71            360          1000       
   Soil      28.4            720          1000       
   Sediment  67.6            3.24e+003    0          
     Persistence Time: 1.25e+003 hr




                    

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