5-Butylnonane C13H28 structure

Flashcard maker : Lily Taylor

Molecular Formula C13H28
Average mass 184.361 Da
Density 0.8±0.1 g/cm3
Boiling Point 216.6±7.0 °C at 760 mmHg
Flash Point 64.9±11.4 °C
Molar Refractivity 62.2±0.3 cm3
Polarizability 24.7±0.5 10-24cm3
Surface Tension 25.4±3.0 dyne/cm
Molar Volume 243.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      1249 (estimated with error: 39) NIST Spectra mainlib_61470, replib_7750
      1204 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 17312639; Active phase: Apiezon L; Data type: Kovats RI; Authors: Rappoport, S.; Gaumann, T., 114. L’indice de retention des alcanes isomeres en chromatographie en phase gazeuse, Helv. Chim. Acta, 56(3), 1973, 1145-1158.) 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: 216.6±7.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 43.5±0.8 kJ/mol
Flash Point: 64.9±11.4 °C
Index of Refraction: 1.425
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.48
ACD/LogD (pH 5.5): 6.28
ACD/BCF (pH 5.5): 34824.54
ACD/KOC (pH 5.5): 62039.10
ACD/LogD (pH 7.4): 6.28
ACD/BCF (pH 7.4): 34824.54
ACD/KOC (pH 7.4): 62039.10
Polar Surface Area: 0 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 25.4±3.0 dyne/cm
Molar Volume: 243.5±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) = 6.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 213.44 (Adapted Stein & Brown method)
 Melting Pt (deg C): -20.46 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.223 (Mean VP of Antoine & Grain methods)
 BP (exp database): 217.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.03173
 log Kow used: 6.65 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0048765 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.24E+001 atm-m3/mole
 Group Method: 2.28E+001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.705E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.65 (KowWin est)
 Log Kaw used: 2.705 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.945
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9851
 Biowin2 (Non-Linear Model) : 0.9973
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.6868 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.3889 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5590
 Biowin6 (MITI Non-Linear Model): 0.7364
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2878
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.0877
 BioHC Half-Life (days) : 12.2381

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 27.7 Pa (0.208 mm Hg)
 Log Koa (Koawin est ): 3.945
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.08E-007 
 Octanol/air (Koa) model: 2.16E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.91E-006 
 Mackay model : 8.65E-006 
 Octanol/air (Koa) model: 1.73E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 16.0367 E-12 cm3/molecule-sec
 Half-Life = 0.667 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.004 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.28E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 9950
 Log Koc: 3.998 

 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 = 2.922 (BCF = 836)
 log Kow used: 6.65 (estimated)

 Volatilization from Water:
 Henry LC: 12.4 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.386 hours
 Half-Life from Model Lake : 129 hours (5.374 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.88 percent
 Total biodegradation: 0.19 percent
 Total sludge adsorption: 60.20 percent
 Total to Air: 39.49 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.82 16 1000 
 Water 7.93 208 1000 
 Soil 23.3 416 1000 
 Sediment 67 1.87e+003 0 
 Persistence Time: 509 hr


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