2-Hexadecanol C16H34O structure

C16H34O structure
Molecular Formula C16H34O
Average mass 242.441 Da
Density 0.8±0.1 g/cm3
Boiling Point 314.0±0.0 °C at 760 mmHg
Flash Point 111.3±5.1 °C
Molar Refractivity 77.7±0.3 cm3
Polarizability 30.8±0.5 10-24cm3
Surface Tension 30.5±3.0 dyne/cm
Molar Volume 290.5±3.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1774 (estimated with error: 41) NIST Spectra mainlib_114352, replib_36550
    • Retention Index (Normal Alkane):

      1702 (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: 3 K/min; Start T: 60 C; End T: 280 C; Start time: 5 min; CAS no: 14852314; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Setzer, W.N.; Noletto, J.A.; Lawton, R.O., Chemical composition of the floral essential oil of Randia matudae from Monteverde, Costa Rica, Flavour Fragr. J., 21, 2006, 244-246.) NIST Spectra nist ri
      2312 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 180 C; End time: 40 min; CAS no: 14852314; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Shibamoto, T., Antioxidant properties of aroma compounds isolated from soybeans and mung beans, J. Agric. Food Chem., 48, 2000, 4290-4293.) NIST Spectra nist ri
    • Retention Index (Linear):

      1794 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; End time: 60 min; Start time: 10 min; CAS no: 14852314; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatiles in strawberry guava (Psidium cattleianum Sabine) fruit, J. Agric. Food Chem., 49, 2001, 5883-5887.) NIST Spectra nist ri
      2295 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 14852314; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatiles in strawberry guava (Psidium cattleianum Sabine) fruit, J. Agric. Food Chem., 49, 2001, 5883-5887.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 314.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 64.4±6.0 kJ/mol
Flash Point: 111.3±5.1 °C
Index of Refraction: 1.447
Molar Refractivity: 77.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 7.07
ACD/LogD (pH 5.5): 6.84
ACD/BCF (pH 5.5): 92617.57
ACD/KOC (pH 5.5): 124950.60
ACD/LogD (pH 7.4): 6.84
ACD/BCF (pH 7.4): 92617.57
ACD/KOC (pH 7.4): 124950.60
Polar Surface Area: 20 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 30.5±3.0 dyne/cm
Molar Volume: 290.5±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) = 6.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 318.68 (Adapted Stein & Brown method)
 Melting Pt (deg C): 57.58 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.68E-005 (Modified Grain method)
 MP (exp database): 44 deg C
 BP (exp database): 314 deg C
 Subcooled liquid VP: 5.48E-005 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): 0.1727
 log Kow used: 6.66 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.12099 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.99E-004 atm-m3/mole
 Group Method: 1.02E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.798E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.66 (KowWin est)
 Log Kaw used: -1.913 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.573
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8993
 Biowin2 (Non-Linear Model) : 0.9260
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1217 (weeks )
 Biowin4 (Primary Survey Model) : 3.8965 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7446
 Biowin6 (MITI Non-Linear Model): 0.8863
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6640
 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): 0.00731 Pa (5.48E-005 mm Hg)
 Log Koa (Koawin est ): 8.573
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000411 
 Octanol/air (Koa) model: 9.18E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0146 
 Mackay model : 0.0318 
 Octanol/air (Koa) model: 0.00729 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 26.9317 E-12 cm3/molecule-sec
 Half-Life = 0.397 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.766 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0232 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3173
 Log Koc: 3.501 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.929 (BCF = 848.7)
 log Kow used: 6.66 (estimated)

 Volatilization from Water:
 Henry LC: 0.000299 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.638 hours
 Half-Life from Model Lake : 181.2 hours (7.548 days)

 Removal In Wastewater Treatment:
 Total removal: 93.63 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 92.79 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 0.379 9.53 1000 
 Water 4.65 360 1000 
 Soil 31.3 720 1000 
 Sediment 63.7 3.24e+003 0 
 Persistence Time: 1.11e+003 hr




 

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