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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