2,3-Dimethyl-2-phenyloxirane C10H12O structure

C10H12O structure
Molecular FormulaC10H12O
Average mass148.202 Da
Density1.0±0.1 g/cm3
Boiling Point206.6±9.0 °C at 760 mmHg
Flash Point73.5±14.9 °C
Molar Refractivity44.6±0.3 cm3
Polarizability17.7±0.5 10-24cm3
Surface Tension36.5±3.0 dyne/cm
Molar Volume146.9±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.0±0.1 g/cm3
Boiling Point: 206.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.5±3.0 kJ/mol
Flash Point: 73.5±14.9 °C
Index of Refraction: 1.519
Molar Refractivity: 44.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.85
ACD/KOC (pH 5.5): 460.07
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.85
ACD/KOC (pH 7.4): 460.07
Polar Surface Area: 13 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 146.9±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) = 2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 203.24 (Adapted Stein & Brown method)
 Melting Pt (deg C): 12.45 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.307 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 612.5
 log Kow used: 2.46 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 533.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.71E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.775E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.46 (KowWin est)
 Log Kaw used: -3.155 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.615
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2738
 Biowin2 (Non-Linear Model) : 0.0795
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6729 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4756 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3947
 Biowin6 (MITI Non-Linear Model): 0.2787
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1341
 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): 37.5 Pa (0.281 mm Hg)
 Log Koa (Koawin est ): 5.615
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.01E-008 
 Octanol/air (Koa) model: 1.01E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.89E-006 
 Mackay model : 6.41E-006 
 Octanol/air (Koa) model: 8.09E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 5.7674 E-12 cm3/molecule-sec
 Half-Life = 1.855 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 22.255 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.65E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 138.6
 Log Koc: 2.142 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Ka (acid-catalyzed) at 25 deg C : 1.045E+007 L/mol-sec [cis-isomer]
 Total Ka (acid-catalyzed) at 25 deg C : 2.450E+006 L/mol-sec [trans-isomer]
 Ka Half-Life at pH 7: 0.663 seconds [cis-isomer]
 Ka Half-Life at pH 7: 2.829 seconds [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.194 (BCF = 15.64)
 log Kow used: 2.46 (estimated)

 Volatilization from Water:
 Henry LC: 1.71E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 42.93 hours (1.789 days)
 Half-Life from Model Lake : 570.4 hours (23.76 days)

 Removal In Wastewater Treatment:
 Total removal: 3.90 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.87 percent
 Total to Air: 0.93 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.68 44.5 1000 
 Water 22.9 900 1000 
 Soil 75.2 1.8e+003 1000 
 Sediment 0.175 8.1e+003 0 
 Persistence Time: 888 hr




 

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