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2-Ethoxybutane C6H14O structure

Flashcard maker : Lesly Nixon

C6H14O structure
Molecular Formula C6H14O
Average mass 102.175 Da
Density 0.8±0.1 g/cm3
Boiling Point 83.8±8.0 °C at 760 mmHg
Flash Point -5.7±10.2 °C
Molar Refractivity 31.5±0.3 cm3
Polarizability 12.5±0.5 10-24cm3
Surface Tension 21.1±3.0 dyne/cm
Molar Volume 134.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      81 °C Food and Agriculture Organization of the United Nations 2-Ethoxybutane
      81.2 °C FooDB FDB003388
    • Experimental Refraction Index:

      1.378-1.383 Food and Agriculture Organization of the United Nations 2-Ethoxybutane
      20 FooDB FDB003388
  • Miscellaneous
    • Appearance:

      Colourless liquid Food and Agriculture Organization of the United Nations 2-Ethoxybutane
  • Gas Chromatography
    • Retention Index (Kovats):

      629 (estimated with error: 68) NIST Spectra mainlib_1185, replib_61445
    • Retention Index (Normal Alkane):

      648 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2679870; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A.; Herzschuh, R., Correlation of the Increments of Gas Chromatographic Retention Indices with the Differences of Innermolecular Energies of Reagents and Products of Chemical Reactions, Zh. Org. Khim. (Rus.), 32(11), 1996, 1685-1691, In original 1685-1691.) NIST Spectra nist ri
      622 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 2679870; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
      734 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (3 min) ^ 2 0C/min -> 150 0C ^ 4 0C/min -> 200 0C; CAS no: 2679870; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim. J.H.; Ahn, H.J.; Yook, H.S.; Kim, K.S.; Rhee, M.S.; Ryu, G.H.; Byun, M.W., Color, flavor, and sensory characteristics of gamma-irradiated salted and fermented anchovy sauce, Radiation Phys. Chem., 69, 2004, 179-187.) 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: 83.8±8.0 °C at 760 mmHg
Vapour Pressure: 82.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.1±3.0 kJ/mol
Flash Point: -5.7±10.2 °C
Index of Refraction: 1.386
Molar Refractivity: 31.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 17.08
ACD/KOC (pH 5.5): 265.35
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 17.08
ACD/KOC (pH 7.4): 265.35
Polar Surface Area: 9 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 21.1±3.0 dyne/cm
Molar Volume: 134.3±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) = 1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 82.38 (Adapted Stein & Brown method)
 Melting Pt (deg C): -87.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 92.8 (Mean VP of Antoine & Grain methods)
 BP (exp database): 81 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2452
 log Kow used: 1.96 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9264 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.68E-003 atm-m3/mole
 Group Method: 3.01E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.088E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.96 (KowWin est)
 Log Kaw used: -0.960 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.920
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3515
 Biowin2 (Non-Linear Model) : 0.1334
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9647 (weeks )
 Biowin4 (Primary Survey Model) : 3.6906 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4590
 Biowin6 (MITI Non-Linear Model): 0.5711
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2262
 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): 1.2E+004 Pa (89.9 mm Hg)
 Log Koa (Koawin est ): 2.920
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.5E-010 
 Octanol/air (Koa) model: 2.04E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.04E-009 
 Mackay model : 2E-008 
 Octanol/air (Koa) model: 1.63E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 22.2126 E-12 cm3/molecule-sec
 Half-Life = 0.482 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.778 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.45E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 13.13
 Log Koc: 1.118 

 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 = 0.808 (BCF = 6.421)
 log Kow used: 1.96 (estimated)

 Volatilization from Water:
 Henry LC: 0.00301 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.228 hours
 Half-Life from Model Lake : 98.16 hours (4.09 days)

 Removal In Wastewater Treatment:
 Total removal: 55.20 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 1.22 percent
 Total to Air: 53.93 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 10.5 11.6 1000 
 Water 61.3 360 1000 
 Soil 28 720 1000 
 Sediment 0.207 3.24e+003 0 
 Persistence Time: 106 hr




 

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