Methoxyethane C3H8O structure

Flashcard maker : Tilly Wilkinson

C3H8O structure
Molecular FormulaC3H8O
Average mass60.095 Da
Density0.7±0.1 g/cm3
Boiling Point6.8±3.0 °C at 760 mmHg
Flash Point-58.4±5.7 °C
Molar Refractivity17.7±0.3 cm3
Polarizability7.0±0.5 10-24cm3
Surface Tension16.9±3.0 dyne/cm
Molar Volume84.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -113 °C Jean-Claude Bradley Open Melting Point Dataset 19620
  • Gas Chromatography
    • Retention Index (Kovats):

      395 (estimated with error: 68) NIST Spectra mainlib_150, replib_18992
    • Retention Index (Normal Alkane):

      421 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 540670; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      419 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 540670; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Calculation of Gas-Chromatographic Retention Indices from Physico-Chemical Constants of Organic Compounds, Z. Anal. Chem., 50(10), 1995, 1048-1056, In original 1048-1056.) NIST Spectra nist ri

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

Density: 0.7±0.1 g/cm3
Boiling Point: 6.8±3.0 °C at 760 mmHg
Vapour Pressure: 1437.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.5±3.0 kJ/mol
Flash Point: -58.4±5.7 °C
Index of Refraction: 1.340
Molar Refractivity: 17.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.45
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.85
ACD/KOC (pH 5.5): 53.95
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.85
ACD/KOC (pH 7.4): 53.95
Polar Surface Area: 9 Å2
Polarizability: 7.0±0.5 10-24cm3
Surface Tension: 16.9±3.0 dyne/cm
Molar Volume: 84.4±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) = 0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 20.62 (Adapted Stein & Brown method)
 Melting Pt (deg C): -114.49 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.39E+003 (Mean VP of Antoine & Grain methods)
 MP (exp database): -113 deg C
 BP (exp database): 7.4 deg C
 VP (exp database): 1.49E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.579e+004
 log Kow used: 0.56 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 5e+004 mg/L (25 deg C)
 Exper. Ref: YAWS,CL (1992A)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.3277e+005 mg/L
 Wat Sol (Exper. database match) = 50000.00
 Exper. Ref: YAWS,CL (1992A)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.14E-003 atm-m3/mole
 Group Method: 6.74E-004 atm-m3/mole
 Exper Database: 1.20E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.313E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.56 (KowWin est)
 Log Kaw used: -1.309 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 1.869
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3716
 Biowin2 (Non-Linear Model) : 0.2186
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0577 (weeks )
 Biowin4 (Primary Survey Model) : 3.7513 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5851
 Biowin6 (MITI Non-Linear Model): 0.7599
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4457
 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): 1.99E+005 Pa (1.49E+003 mm Hg)
 Log Koa (Koawin est ): 1.869
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.51E-011 
 Octanol/air (Koa) model: 1.82E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.45E-010 
 Mackay model : 1.21E-009 
 Octanol/air (Koa) model: 1.45E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.0030 E-12 cm3/molecule-sec
 Half-Life = 1.527 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 18.328 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.77E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.383
 Log Koc: 0.377 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.56 (estimated)

 Volatilization from Water:
 Henry LC: 0.0012 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.169 hours
 Half-Life from Model Lake : 77.76 hours (3.24 days)

 Removal In Wastewater Treatment:
 Total removal: 34.33 percent
 Total biodegradation: 0.07 percent
 Total sludge adsorption: 1.27 percent
 Total to Air: 32.99 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 22.7 36.6 1000 
 Water 59.5 360 1000 
 Soil 17.7 720 1000 
 Sediment 0.112 3.24e+003 0 
 Persistence Time: 118 hr




 

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