3,7,11,15-Tetramethyl-1-hexadecanol C20H42O structure

Flashcard maker : Kenneth Wheeler

Molecular Formula C20H42O
Average mass 298.547 Da
Density 0.8±0.1 g/cm3
Boiling Point 343.6±10.0 °C at 760 mmHg
Flash Point 154.3±9.1 °C
Molar Refractivity 96.1±0.3 cm3
Polarizability 38.1±0.5 10-24cm3
Surface Tension 29.6±3.0 dyne/cm
Molar Volume 357.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      1996 (estimated with error: 41) NIST Spectra mainlib_14205, replib_194527
    • Retention Index (Normal Alkane):

      2070 (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: 40 C; End T: 260 C; CAS no: 645727; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ristic, M.; Krivokuca-Dokic, D.; Radanovic, D.; Nastovski, T., Etarsko ulje Arnica montata i Arnica chamissonis, Hem. Ind., 61(5), 2007, 272-277.) NIST Spectra nist ri
    • Retention Index (Linear):

      2078 (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: 240 C; CAS no: 645727; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Nogueira, P.C.L.; Marsaioli, A.J.; Amaral, M.C.E.; Bittrich, V., The fragrant floral oils of Tovomita species, Phytochemistry, 49(4), 1998, 1009-1012.) NIST Spectra nist ri
      2537 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 645727; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Volatile flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 984-988., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 645727; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Off-flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 1323-1327.) 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: 343.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 68.0±6.0 kJ/mol
Flash Point: 154.3±9.1 °C
Index of Refraction: 1.450
Molar Refractivity: 96.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 8.64
ACD/LogD (pH 5.5): 7.74
ACD/BCF (pH 5.5): 446037.75
ACD/KOC (pH 5.5): 384939.50
ACD/LogD (pH 7.4): 7.74
ACD/BCF (pH 7.4): 446037.75
ACD/KOC (pH 7.4): 384939.50
Polar Surface Area: 20 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 357.7±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) = 8.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 349.89 (Adapted Stein & Brown method)
 Melting Pt (deg C): 54.78 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.79E-006 (Modified Grain method)
 Subcooled liquid VP: 5.26E-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): 0.002692
 log Kow used: 8.40 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0049869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.29E-004 atm-m3/mole
 Group Method: 5.11E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.071E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 8.40 (KowWin est)
 Log Kaw used: -1.420 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.820
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7641
 Biowin2 (Non-Linear Model) : 0.4718
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6994 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5464 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3280
 Biowin6 (MITI Non-Linear Model): 0.3392
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1935
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.000701 Pa (5.26E-006 mm Hg)
 Log Koa (Koawin est ): 9.820
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00428 
 Octanol/air (Koa) model: 0.00162 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.134 
 Mackay model : 0.255 
 Octanol/air (Koa) model: 0.115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 30.3190 E-12 cm3/molecule-sec
 Half-Life = 0.353 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.233 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.194 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.486E+004
 Log Koc: 4.396 

 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 = 1.386 (BCF = 24.31)
 log Kow used: 8.40 (estimated)

 Volatilization from Water:
 Henry LC: 0.000929 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.852 hours
 Half-Life from Model Lake : 176 hours (7.333 days)

 Removal In Wastewater Treatment:
 Total removal: 94.03 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 0.111 8.47 1000 
 Water 1.89 900 1000 
 Soil 28.7 1.8e+003 1000 
 Sediment 69.3 8.1e+003 0 
 Persistence Time: 3.14e+003 hr




 

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