1,2-Epoxy-1-methylcyclohexane C7H12O structure – Flashcards

Flashcard maker : Tiffany Hanchett

C7H12O structure
Molecular Formula C7H12O
Average mass 112.170 Da
Density 1.0±0.1 g/cm3
Boiling Point 133.2±8.0 °C at 760 mmHg
Flash Point 23.3±15.3 °C
Molar Refractivity 31.9±0.3 cm3
Polarizability 12.7±0.5 10-24cm3
Surface Tension 38.2±3.0 dyne/cm
Molar Volume 111.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      206.1 °C Biosynth J-640018
    • Experimental Gravity:

      74.3 g/mL Biosynth J-640018
  • Gas Chromatography
    • Retention Index (Kovats):

      804 (estimated with error: 68) NIST Spectra mainlib_46308, replib_49844

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

Density: 1.0±0.1 g/cm3
Boiling Point: 133.2±8.0 °C at 760 mmHg
Vapour Pressure: 10.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.5±3.0 kJ/mol
Flash Point: 23.3±15.3 °C
Index of Refraction: 1.487
Molar Refractivity: 31.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.76
ACD/KOC (pH 5.5): 203.12
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.76
ACD/KOC (pH 7.4): 203.12
Polar Surface Area: 13 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 111.0±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) = 2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 123.92 (Adapted Stein & Brown method)
 Melting Pt (deg C): -31.49 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 15.9 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1678
 log Kow used: 2.11 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6656.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.19E-004 atm-m3/mole
 Group Method: 6.00E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.399E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.11 (KowWin est)
 Log Kaw used: -2.048 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.158
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1629
 Biowin2 (Non-Linear Model) : 0.0233
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7305 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5227 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5393
 Biowin6 (MITI Non-Linear Model): 0.6024
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2756
 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): 1.99E+003 Pa (14.9 mm Hg)
 Log Koa (Koawin est ): 4.158
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.51E-009 
 Octanol/air (Koa) model: 3.53E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.45E-008 
 Mackay model : 1.21E-007 
 Octanol/air (Koa) model: 2.83E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.7549 E-12 cm3/molecule-sec
 Half-Life = 1.096 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 13.158 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.77E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 24.34
 Log Koc: 1.386 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Ka (acid-catalyzed) at 25 deg C : 9.587E+000 L/mol-sec
 Ka Half-Life at pH 7: 8.368 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.927 (BCF = 8.454)
 log Kow used: 2.11 (estimated)

 Volatilization from Water:
 Henry LC: 0.000219 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.912 hours
 Half-Life from Model Lake : 131.5 hours (5.479 days)

 Removal In Wastewater Treatment:
 Total removal: 11.63 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.10 percent
 Total to Air: 9.45 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.1 26.3 1000 
 Water 29.6 900 1000 
 Soil 66.2 1.8e+003 1000 
 Sediment 0.131 8.1e+003 0 
 Persistence Time: 441 hr


Click to predict properties on the Chemicalize site

Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds