3-Phenyl-2-butanone C10H12O structure

C10H12O structure
Molecular Formula C10H12O
Average mass 148.202 Da
Density 1.0±0.1 g/cm3
Boiling Point 207.3±9.0 °C at 760 mmHg
Flash Point 80.8±7.3 °C
Molar Refractivity 45.1±0.3 cm3
Polarizability 17.9±0.5 10-24cm3
Surface Tension 33.1±3.0 dyne/cm
Molar Volume 153.1±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      1164 (estimated with error: 57) NIST Spectra mainlib_62598
    • Retention Index (Linear):

      1243.5 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 280 C; End time: 15 min; Start time: 1 min; CAS no: 769595; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Shapi, M.M.; Hesso, A., Thermal decomposition of polystyrene volatile compounds from large-scale pyrolysis, J. Anal. Appl. Pyrolysis, 18, 1990, 143-161.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 207.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.4±3.0 kJ/mol
Flash Point: 80.8±7.3 °C
Index of Refraction: 1.501
Molar Refractivity: 45.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.87
ACD/KOC (pH 5.5): 251.77
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.87
ACD/KOC (pH 7.4): 251.77
Polar Surface Area: 17 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 153.1±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): 217.39 (Adapted Stein & Brown method)
 Melting Pt (deg C): 1.96 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.15 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1877
 log Kow used: 1.89 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1220.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.31E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.558E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.89 (KowWin est)
 Log Kaw used: -3.663 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.553
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8666
 Biowin2 (Non-Linear Model) : 0.9441
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7963 (weeks )
 Biowin4 (Primary Survey Model) : 3.5481 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4211
 Biowin6 (MITI Non-Linear Model): 0.4956
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0553
 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): 18.5 Pa (0.139 mm Hg)
 Log Koa (Koawin est ): 5.553
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.62E-007 
 Octanol/air (Koa) model: 8.77E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.85E-006 
 Mackay model : 1.29E-005 
 Octanol/air (Koa) model: 7.02E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.7133 E-12 cm3/molecule-sec
 Half-Life = 1.593 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 19.119 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.4E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 140.9
 Log Koc: 2.149 

 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 = 0.756 (BCF = 5.696)
 log Kow used: 1.89 (estimated)

 Volatilization from Water:
 Henry LC: 5.31E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 135.5 hours (5.645 days)
 Half-Life from Model Lake : 1580 hours (65.83 days)

 Removal In Wastewater Treatment:
 Total removal: 2.45 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.06 percent
 Total to Air: 0.30 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.95 38.2 1000 
 Water 32.5 360 1000 
 Soil 64.4 720 1000 
 Sediment 0.103 3.24e+003 0 
 Persistence Time: 416 hr




 

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