Butoxyethene C6H12O structure

C6H12O structure
Molecular Formula C6H12O
Average mass 100.159 Da
Density 0.8±0.1 g/cm3
Boiling Point 93.6±9.0 °C at 760 mmHg
Flash Point -9.4±0.0 °C
Molar Refractivity 31.3±0.3 cm3
Polarizability 12.4±0.5 10-24cm3
Surface Tension 22.0±3.0 dyne/cm
Molar Volume 129.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11-19-36/37/38 Alfa Aesar B23673
      3 Alfa Aesar B23673
      9-16-23-26-33-37-60 Alfa Aesar B23673
      9-16-26-33-37-43-60 Alfa Aesar B23673
      Danger Alfa Aesar B23673
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar B23673
      H225-H315-H319-H335-EUH019 Alfa Aesar B23673
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B23673
  • Gas Chromatography
    • Retention Index (Kovats):

      684 (estimated with error: 68) NIST Spectra mainlib_230772, replib_1073
      695 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 120 C; CAS no: 111342; Active phase: SE-30; Carrier gas: N2; Substrate: Supelcoport; Data type: Kovats RI; Authors: Garcia-Raso, A.; Martinez-Castro, I.; Paez, M.I.; Sanz, J.; Garcia-Raso, J.; Saura-Calixto, F., Gas Chromatographic Behaviour of Carbohydrate Trimethylsilyl Ethers. I. Aldopentoses, J. Chromatogr., 398, 1987, 9-20.) NIST Spectra nist ri
      671 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 111342; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      679 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 111342; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      858 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 120 C; CAS no: 111342; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Supelcoport; Data type: Kovats RI; Authors: Garcia-Raso, A.; Martinez-Castro, I.; Paez, M.I.; Sanz, J.; Garcia-Raso, J.; Saura-Calixto, F., Gas Chromatographic Behaviour of Carbohydrate Trimethylsilyl Ethers. I. Aldopentoses, J. Chromatogr., 398, 1987, 9-20.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      687 (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: 111342; 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
      695 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 111342; Active phase: Squalane; Data type: Normal alkane RI; Authors: Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 609, 2008, 24-36.) 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: 93.6±9.0 °C at 760 mmHg
Vapour Pressure: 55.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.6±0.0 kJ/mol
Flash Point: -9.4±0.0 °C
Index of Refraction: 1.401
Molar Refractivity: 31.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.21
ACD/KOC (pH 5.5): 244.18
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.21
ACD/KOC (pH 7.4): 244.18
Polar Surface Area: 9 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 22.0±3.0 dyne/cm
Molar Volume: 129.0±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) = 1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 95.29 (Adapted Stein & Brown method)
 Melting Pt (deg C): -76.67 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 55.1 (Mean VP of Antoine & Grain methods)
 MP (exp database): -92 deg C
 BP (exp database): 94 deg C
 VP (exp database): 4.91E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2813
 log Kow used: 1.89 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 3000 mg/L (20 deg C)
 Exper. Ref: RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5606.7 mg/L
 Wat Sol (Exper. database match) = 3000.00
 Exper. Ref: RIDDICK,JA ET AL. (1986)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.34E-002 atm-m3/mole
 Group Method: 1.12E-002 atm-m3/mole
 Exper Database: 2.16E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.581E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.89 (KowWin est)
 Log Kaw used: -1.054 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.944
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4609
 Biowin2 (Non-Linear Model) : 0.5002
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2675 (days-weeks )
 Biowin4 (Primary Survey Model) : 3.9626 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5829
 Biowin6 (MITI Non-Linear Model): 0.7151
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0389
 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): 6.55E+003 Pa (49.1 mm Hg)
 Log Koa (Koawin est ): 2.944
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.58E-010 
 Octanol/air (Koa) model: 2.16E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.66E-008 
 Mackay model : 3.67E-008 
 Octanol/air (Koa) model: 1.73E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 46.5348 E-12 cm3/molecule-sec
 Half-Life = 0.230 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.758 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec
 Half-Life = 1.310 Days (at 7E11 mol/cm3)
 Half-Life = 31.433 Hrs
 Fraction sorbed to airborne particulates (phi): 2.66E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 14.95
 Log Koc: 1.175 

 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 = 0.759 (BCF = 5.743)
 log Kow used: 1.89 (estimated)

 Volatilization from Water:
 Henry LC: 0.00216 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.293 hours
 Half-Life from Model Lake : 98.02 hours (4.084 days)

 Removal In Wastewater Treatment:
 Total removal: 47.40 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 1.30 percent
 Total to Air: 46.03 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.09 4.69 1000 
 Water 57.9 208 1000 
 Soil 36.9 416 1000 
 Sediment 0.167 1.87e+003 0 
 Persistence Time: 89.7 hr




 

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