(2E)-4-Methyl-2-heptene C8H16 structure – Flashcards

Flashcard maker : Kael Dunlap

Molecular Formula C8H16
Average mass 112.213 Da
Density 0.7±0.1 g/cm3
Boiling Point 115.2±7.0 °C at 760 mmHg
Flash Point 11.9±9.2 °C
Molar Refractivity 39.1±0.3 cm3
Polarizability 15.5±0.5 10-24cm3
Surface Tension 22.1±3.0 dyne/cm
Molar Volume 154.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      760 (estimated with error: 39) NIST Spectra mainlib_113478, mainlib_113430

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

Density: 0.7±0.1 g/cm3
Boiling Point: 115.2±7.0 °C at 760 mmHg
Vapour Pressure: 22.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.9±0.8 kJ/mol
Flash Point: 11.9±9.2 °C
Index of Refraction: 1.420
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 402.50
ACD/KOC (pH 5.5): 2547.39
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 402.50
ACD/KOC (pH 7.4): 2547.39
Polar Surface Area: 0 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 22.1±3.0 dyne/cm
Molar Volume: 154.6±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) = 3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 112.98 (Adapted Stein & Brown method)
 Melting Pt (deg C): -80.51 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 25.2 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 12.35
 log Kow used: 3.98 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 14.167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.46E-001 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.013E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.98 (KowWin est)
 Log Kaw used: 1.484 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.496
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6941
 Biowin2 (Non-Linear Model) : 0.8046
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9512 (weeks )
 Biowin4 (Primary Survey Model) : 3.6858 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4401
 Biowin6 (MITI Non-Linear Model): 0.5401
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3365
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.6096
 BioHC Half-Life (days) : 4.0703

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 3.17E+003 Pa (23.8 mm Hg)
 Log Koa (Koawin est ): 2.496
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.45E-010 
 Octanol/air (Koa) model: 7.69E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.41E-008 
 Mackay model : 7.56E-008 
 Octanol/air (Koa) model: 6.15E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 61.8186 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 69.4186 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 2.076 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 1.849 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 5.49E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 445
 Log Koc: 2.648 

 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 = 2.366 (BCF = 232.2)
 log Kow used: 3.98 (estimated)

 Volatilization from Water:
 Henry LC: 0.746 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.082 hours
 Half-Life from Model Lake : 100.6 hours (4.193 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.70 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 16.64 percent
 Total to Air: 82.99 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.98 1.4 1000 
 Water 75.6 360 1000 
 Soil 13.2 720 1000 
 Sediment 9.23 3.24e+003 0 
 Persistence Time: 81.1 hr




 

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