ChemSpider 2D Image | MFCD00053738 | C20H40O2

MFCD00053738

  • Molecular FormulaC20H40O2
  • Average mass312.530 Da
  • Monoisotopic mass312.302826 Da
  • ChemSpider ID7799

More details:






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

111-06-8 [RN]
203-829-8 [EINECS]
butyl hexadecanoate
Butyl palmitate [ACD/IUPAC Name]
Butylpalmitat [German] [ACD/IUPAC Name]
Hexadecanoic acid, butyl ester [ACD/Index Name]
MFCD00053738
n-Butyl hexadecanoate
n-Butyl palmitate
Palmitate de butyle [French] [ACD/IUPAC Name]
More...

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

DUQ37A5I26 [DBID]
AI3-07959 [DBID]
NSC 4815 [DBID]
NSC4815 [DBID]
UNII:DUQ37A5I26 [DBID]
UNII-DUQ37A5I26 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A hexadecanoate ester obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of butanol. ChEBI CHEBI:132549
  • Gas Chromatography
    • Retention Index (Kovats):

      2177 (estimated with error: 47) NIST Spectra mainlib_232981, replib_157188
      2157 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 111068; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2174 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 3 min; Start time: 2 min; CAS no: 111068; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Boatright, W.L.; Crum, A.D., Nonpolar-volatile lipids from soy protein isolates and hexane-defatted flakes, J. Amer. Oil Chem. Soc., 74(4), 1997, 461-467.) NIST Spectra nist ri
      2169 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 111068; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      2157 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 111068; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
    • Retention Index (Linear):

      2188 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 111068; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Mesa, J.; Munoz, Y.; Marti, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 53, 2005, 2213-2223.) NIST Spectra nist ri
      2419 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 20C(30s) =>fast=>60C =>4C/min => 220C (20min); CAS no: 111068; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cantergiani, E.; Brevard, H.; Krebs, Y.; Feria-Morales, A.; Amado, R.; Yeretzian, C., Characterisation of the aroma of green Mexican coffee and identification of mouldy/earthy defect, Eur. Food Res. Technol., 212, 2001, 648-657.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 362.4±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 176.4±8.9 °C
Index of Refraction: 1.446
Molar Refractivity: 96.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 9.21
ACD/LogD (pH 5.5): 8.88
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1608370.50
ACD/LogD (pH 7.4): 8.88
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1608370.50
Polar Surface Area: 26 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 362.2±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) =  8.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.39E-005  (Modified Grain method)
    MP  (exp database):  9.7 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0003691
       log Kow used: 8.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00035319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-002  atm-m3/mole
   Group Method:   3.97E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.234E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.72  (KowWin est)
  Log Kaw used:  -0.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9898
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2454  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1639  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9670
   Biowin6 (MITI Non-Linear Model):   0.9641
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6552
 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):  0.00985 Pa (7.39E-005 mm Hg)
  Log Koa (Koawin est  ): 8.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000304 
       Octanol/air (Koa) model:  0.000145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0109 
       Mackay model           :  0.0238 
       Octanol/air (Koa) model:  0.0115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1961 E-12 cm3/molecule-sec
      Half-Life =     0.461 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.152E+005
      Log Koc:  5.061 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.417E-002  L/mol-sec
  Kb Half-Life at pH 8:     331.881  days   
  Kb Half-Life at pH 7:       9.086  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.951 (BCF = 8.936)
       log Kow used: 8.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.0397 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.83  hours
    Half-Life from Model Lake :      168.2  hours   (7.008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.37            11.1         1000       
   Water     3.74            360          1000       
   Soil      27.9            720          1000       
   Sediment  68              3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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