2-Hydroxy-2-methyl propiophenone C10H12O2 structure

C10H12O2 structure
Molecular Formula C10H12O2
Average mass 164.201 Da
Density 1.1±0.1 g/cm3
Boiling Point 260.8±13.0 °C at 760 mmHg
Flash Point 108.2±12.4 °C
Molar Refractivity 47.0±0.3 cm3
Polarizability 18.7±0.5 10-24cm3
Surface Tension 41.2±3.0 dyne/cm
Molar Volume 151.5±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 260.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 108.2±12.4 °C
Index of Refraction: 1.533
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 8.85
ACD/KOC (pH 5.5): 165.67
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 8.85
ACD/KOC (pH 7.4): 165.67
Polar Surface Area: 37 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 151.5±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) = 1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 263.31 (Adapted Stein & Brown method)
 Melting Pt (deg C): 54.49 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000737 (Modified Grain method)
 Subcooled liquid VP: 0.00138 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.534e+004
 log Kow used: 1.08 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.0195e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.70E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.284E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.08 (KowWin est)
 Log Kaw used: -3.957 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.037
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6204
 Biowin2 (Non-Linear Model) : 0.5744
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6237 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4401 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4509
 Biowin6 (MITI Non-Linear Model): 0.4151
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3081
 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): 0.184 Pa (0.00138 mm Hg)
 Log Koa (Koawin est ): 5.037
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.63E-005 
 Octanol/air (Koa) model: 2.67E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000589 
 Mackay model : 0.0013 
 Octanol/air (Koa) model: 2.14E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.9783 E-12 cm3/molecule-sec
 Half-Life = 3.591 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 43.096 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000946 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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 = -0.708 (BCF = 0.1957)
 log Kow used: 1.08 (estimated)

 Volatilization from Water:
 Henry LC: 2.7E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 279.2 hours (11.63 days)
 Half-Life from Model Lake : 3153 hours (131.4 days)

 Removal In Wastewater Treatment:
 Total removal: 2.05 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.80 percent
 Total to Air: 0.15 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.14 86.2 1000 
 Water 47.1 900 1000 
 Soil 49.7 1.8e+003 1000 
 Sediment 0.101 8.1e+003 0 
 Persistence Time: 629 hr




 

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