2-Methyl-3-methoxy-2-hexene C8H16O structure

Flashcard maker : Jazzlyn Sampson

C8H16O structure
Molecular Formula C8H16O
Average mass 128.212 Da
Density 0.8±0.1 g/cm3
Boiling Point 149.6±9.0 °C at 760 mmHg
Flash Point 13.6±10.8 °C
Molar Refractivity 40.6±0.3 cm3
Polarizability 16.1±0.5 10-24cm3
Surface Tension 22.7±3.0 dyne/cm
Molar Volume 160.2±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 0.8±0.1 g/cm3
Boiling Point: 149.6±9.0 °C at 760 mmHg
Vapour Pressure: 5.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.1±3.0 kJ/mol
Flash Point: 13.6±10.8 °C
Index of Refraction: 1.421
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 206.30
ACD/KOC (pH 5.5): 1578.82
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 206.30
ACD/KOC (pH 7.4): 1578.82
Polar Surface Area: 9 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 22.7±3.0 dyne/cm
Molar Volume: 160.2±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) = 2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 138.22 (Adapted Stein & Brown method)
 Melting Pt (deg C): -68.48 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.61 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 305.2
 log Kow used: 2.91 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3494.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.89E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.759E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.91 (KowWin est)
 Log Kaw used: 0.201 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.709
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3391
 Biowin2 (Non-Linear Model) : 0.0961
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9072 (weeks )
 Biowin4 (Primary Survey Model) : 3.6530 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4326
 Biowin6 (MITI Non-Linear Model): 0.4143
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3125
 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): 1.06E+003 Pa (7.95 mm Hg)
 Log Koa (Koawin est ): 2.709
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.83E-009 
 Octanol/air (Koa) model: 1.26E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.02E-007 
 Mackay model : 2.26E-007 
 Octanol/air (Koa) model: 1E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 146.5665 E-12 cm3/molecule-sec
 Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.876 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 240.296844 E-17 cm3/molecule-sec
 Half-Life = 0.005 Days (at 7E11 mol/cm3)
 Half-Life = 6.867 Min
 Fraction sorbed to airborne particulates (phi): 1.64E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 40.03
 Log Koc: 1.602 

 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 = 1.541 (BCF = 34.79)
 log Kow used: 2.91 (estimated)

 Volatilization from Water:
 Henry LC: 0.0389 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.173 hours
 Half-Life from Model Lake : 107.7 hours (4.489 days)

 Removal In Wastewater Treatment:
 Total removal: 93.86 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 2.28 percent
 Total to Air: 91.56 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.156 0.107 1000 
 Water 77.2 360 1000 
 Soil 21.5 720 1000 
 Sediment 1.09 3.24e+003 0 
 Persistence Time: 79.9 hr




 

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