2-Methyl-1-hepten-3-yne C8H12 structure

Flashcard maker : Blake Terry

C8H12 structure
Molecular FormulaC8H12
Average mass108.181 Da
Density0.8±0.1 g/cm3
Boiling Point138.0±9.0 °C at 760 mmHg
Flash Point24.7±12.9 °C
Molar Refractivity36.7±0.3 cm3
Polarizability14.5±0.5 10-24cm3
Surface Tension26.1±3.0 dyne/cm
Molar Volume138.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      801 (estimated with error: 39) NIST Spectra mainlib_144392

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

Density: 0.8±0.1 g/cm3
Boiling Point: 138.0±9.0 °C at 760 mmHg
Vapour Pressure: 8.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 36.0±0.8 kJ/mol
Flash Point: 24.7±12.9 °C
Index of Refraction: 1.441
Molar Refractivity: 36.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.17
ACD/KOC (pH 5.5): 1027.21
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 113.17
ACD/KOC (pH 7.4): 1027.21
Polar Surface Area: 0 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 26.1±3.0 dyne/cm
Molar Volume: 138.8±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) = 3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 128.57 (Adapted Stein & Brown method)
 Melting Pt (deg C): -20.72 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 13 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 34.54
 log Kow used: 3.47 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 143.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.57E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.357E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.47 (KowWin est)
 Log Kaw used: 0.164 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.306
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6960
 Biowin2 (Non-Linear Model) : 0.8134
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9601 (weeks )
 Biowin4 (Primary Survey Model) : 3.6917 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5023
 Biowin6 (MITI Non-Linear Model): 0.5884
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5819
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.4155
 BioHC Half-Life (days) : 2.6033

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.61E+003 Pa (12.1 mm Hg)
 Log Koa (Koawin est ): 3.306
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.86E-009 
 Octanol/air (Koa) model: 4.97E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.72E-008 
 Mackay model : 1.49E-007 
 Octanol/air (Koa) model: 3.97E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 92.3709 E-12 cm3/molecule-sec
 Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.390 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.140500 E-17 cm3/molecule-sec
 Half-Life = 1.005 Days (at 7E11 mol/cm3)
 Half-Life = 24.116 Hrs
 Fraction sorbed to airborne particulates (phi): 1.08E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 424.8
 Log Koc: 2.628 

 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 = 1.975 (BCF = 94.5)
 log Kow used: 3.47 (estimated)

 Volatilization from Water:
 Henry LC: 0.0357 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.078 hours
 Half-Life from Model Lake : 98.98 hours (4.124 days)

 Removal In Wastewater Treatment:
 Total removal: 93.59 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 6.89 percent
 Total to Air: 86.66 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.15 2.49 1000 
 Water 49.9 360 1000 
 Soil 45.9 720 1000 
 Sediment 2.08 3.24e+003 0 
 Persistence Time: 124 hr


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