2,3-Dimethyl-3-buten-2-ol C6H12O structure

C6H12O structure
Molecular Formula C6H12O
Average mass 100.159 Da
Density 0.8±0.1 g/cm3
Boiling Point 116.0±8.0 °C at 760 mmHg
Flash Point 29.8±8.3 °C
Molar Refractivity 30.9±0.3 cm3
Polarizability 12.3±0.5 10-24cm3
Surface Tension 24.8±3.0 dyne/cm
Molar Volume 120.0±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      677 (estimated with error: 41) NIST Spectra mainlib_373176, replib_62891
    • Retention Index (Linear):

      746 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 10473139; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pu, Q.-L., Retention Data. NIST Mass Spectrometry Data Center., 2010.) 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: 116.0±8.0 °C at 760 mmHg
Vapour Pressure: 9.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.3±6.0 kJ/mol
Flash Point: 29.8±8.3 °C
Index of Refraction: 1.429
Molar Refractivity: 30.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.84
ACD/KOC (pH 5.5): 123.07
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.84
ACD/KOC (pH 7.4): 123.07
Polar Surface Area: 20 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 24.8±3.0 dyne/cm
Molar Volume: 120.0±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) = 1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 110.68 (Adapted Stein & Brown method)
 Melting Pt (deg C): -58.65 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 11.5 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.527e+004
 log Kow used: 1.63 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 4.95e+004 mg/L (14 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 29276 mg/L
 Wat Sol (Exper. database match) = 49500.00
 Exper. Ref: BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.55E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.925E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.63 (KowWin est)
 Log Kaw used: -3.198 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.828
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5159
 Biowin2 (Non-Linear Model) : 0.4659
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7657 (weeks )
 Biowin4 (Primary Survey Model) : 3.5498 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4954
 Biowin6 (MITI Non-Linear Model): 0.5370
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1161
 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): 1.43E+003 Pa (10.7 mm Hg)
 Log Koa (Koawin est ): 4.828
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.1E-009 
 Octanol/air (Koa) model: 1.65E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.6E-008 
 Mackay model : 1.68E-007 
 Octanol/air (Koa) model: 1.32E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 52.7096 E-12 cm3/molecule-sec
 Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.435 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
 Half-Life = 1.007 Days (at 7E11 mol/cm3)
 Half-Life = 24.179 Hrs
 Fraction sorbed to airborne particulates (phi): 1.22E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.67
 Log Koc: 0.669 

 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 = 0.557 (BCF = 3.602)
 log Kow used: 1.63 (estimated)

 Volatilization from Water:
 Henry LC: 1.55E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 38.82 hours (1.618 days)
 Half-Life from Model Lake : 507.5 hours (21.14 days)

 Removal In Wastewater Treatment:
 Total removal: 2.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.91 percent
 Total to Air: 0.86 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.587 4.05 1000 
 Water 36.9 360 1000 
 Soil 62.4 720 1000 
 Sediment 0.0946 3.24e+003 0 
 Persistence Time: 365 hr




 

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