Please enter something

4-Isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one C10H14O2 structure

Flashcard maker : Tiffany Hanchett

Molecular Formula C10H14O2
Average mass 166.217 Da
Density 1.1±0.1 g/cm3
Boiling Point 255.6±28.0 °C at 760 mmHg
Flash Point 107.6±17.6 °C
Molar Refractivity 45.4±0.3 cm3
Polarizability 18.0±0.5 10-24cm3
Surface Tension 35.9±3.0 dyne/cm
Molar Volume 153.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      1202 (estimated with error: 89) NIST Spectra mainlib_141187, mainlib_365667, mainlib_141019

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

Density: 1.1±0.1 g/cm3
Boiling Point: 255.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.3±3.0 kJ/mol
Flash Point: 107.6±17.6 °C
Index of Refraction: 1.506
Molar Refractivity: 45.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.52
ACD/KOC (pH 5.5): 118.25
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.52
ACD/KOC (pH 7.4): 118.25
Polar Surface Area: 30 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 153.0±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) = 2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 231.55 (Adapted Stein & Brown method)
 Melting Pt (deg C): 40.97 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0758 (Modified Grain method)
 Subcooled liquid VP: 0.106 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): 221.1
 log Kow used: 2.88 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 10449 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.22E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.498E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.88 (KowWin est)
 Log Kaw used: -4.302 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.182
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1440
 Biowin2 (Non-Linear Model) : 0.0070
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5886 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4225 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4820
 Biowin6 (MITI Non-Linear Model): 0.3020
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6146
 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): 14.1 Pa (0.106 mm Hg)
 Log Koa (Koawin est ): 7.182
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.12E-007 
 Octanol/air (Koa) model: 3.73E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.67E-006 
 Mackay model : 1.7E-005 
 Octanol/air (Koa) model: 0.000299 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 64.7826 E-12 cm3/molecule-sec
 Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.981 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
 Half-Life = 0.955 Days (at 7E11 mol/cm3)
 Half-Life = 22.920 Hrs
 Fraction sorbed to airborne particulates (phi): 1.23E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 11.37
 Log Koc: 1.056 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Ka (acid-catalyzed) at 25 deg C : 1.336E-004 L/mol-sec
 Ka Half-Life at pH 7: 1644.303 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.520 (BCF = 33.11)
 log Kow used: 2.88 (estimated)

 Volatilization from Water:
 Henry LC: 1.22E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 620 hours (25.83 days)
 Half-Life from Model Lake : 6872 hours (286.3 days)

 Removal In Wastewater Treatment:
 Total removal: 4.86 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 4.67 percent
 Total to Air: 0.07 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.157 3.38 1000 
 Water 20.2 900 1000 
 Soil 79.3 1.8e+003 1000 
 Sediment 0.353 8.1e+003 0 
 Persistence Time: 1e+003 hr




 

Click to predict properties on the Chemicalize site