Butyl palmitate C20H40O2 structure

C20H40O2 structure
Molecular Formula C20H40O2
Average mass 312.530 Da
Density 0.9±0.1 g/cm3
Boiling Point 362.4±10.0 °C at 760 mmHg
Flash Point 176.4±8.9 °C
Molar Refractivity 96.5±0.3 cm3
Polarizability 38.2±0.5 10-24cm3
Surface Tension 30.7±3.0 dyne/cm
Molar Volume 362.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • 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




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Anna

Would you like to get such a paper? How about receiving a customized one?

Check it out