5-Methyl-3-heptyne C8H14 structure – Flashcards

Flashcard maker : Emily Kemp

Molecular Formula C8H14
Average mass 110.197 Da
Density 0.8±0.1 g/cm3
Boiling Point 122.0±8.0 °C at 760 mmHg
Flash Point 15.4±12.6 °C
Molar Refractivity 37.1±0.3 cm3
Polarizability 14.7±0.5 10-24cm3
Surface Tension 26.1±3.0 dyne/cm
Molar Volume 144.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      770 (estimated with error: 39) NIST Spectra mainlib_54059
      757 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 107 m; Column type: Capillary; Start T: 80 C; CAS no: 61228099; Active phase: Squalane; Carrier gas: H2; Phase thickness: 0.40 um; Data type: Kovats RI; Authors: Sojak, L.; Farkas, P.; Ostrovsky, I.; Janak, J.; Chretien, J.R., Capillary gas chromatography of C5 – C13 branched alkynes on squalane and liquid crystal stationary phases, J. Chromatogr., 557, 1991, 241-253.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 122.0±8.0 °C at 760 mmHg
Vapour Pressure: 17.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 34.5±0.8 kJ/mol
Flash Point: 15.4±12.6 °C
Index of Refraction: 1.427
Molar Refractivity: 37.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 112.27
ACD/KOC (pH 5.5): 1021.36
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 112.27
ACD/KOC (pH 7.4): 1021.36
Polar Surface Area: 0 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 26.1±3.0 dyne/cm
Molar Volume: 144.3±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) = 3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 122.69 (Adapted Stein & Brown method)
 Melting Pt (deg C): -22.08 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 16.8 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 33.57
 log Kow used: 3.48 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 144.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.34E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.256E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.48 (KowWin est)
 Log Kaw used: 0.135 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.345
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6951
 Biowin2 (Non-Linear Model) : 0.8090
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9556 (weeks )
 Biowin4 (Primary Survey Model) : 3.6887 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4337
 Biowin6 (MITI Non-Linear Model): 0.5404
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4835
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.6229
 BioHC Half-Life (days) : 4.1967

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.09E+003 Pa (15.7 mm Hg)
 Log Koa (Koawin est ): 3.345
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.43E-009 
 Octanol/air (Koa) model: 5.43E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.18E-008 
 Mackay model : 1.15E-007 
 Octanol/air (Koa) model: 4.35E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 31.9709 E-12 cm3/molecule-sec
 Half-Life = 0.335 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.015 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec
 Half-Life = 382.000 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 8.32E-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 = 1.981 (BCF = 95.63)
 log Kow used: 3.48 (estimated)

 Volatilization from Water:
 Henry LC: 0.0334 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.09 hours
 Half-Life from Model Lake : 99.91 hours (4.163 days)

 Removal In Wastewater Treatment:
 Total removal: 93.19 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 7.05 percent
 Total to Air: 86.10 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.92 8.02 1000 
 Water 46.3 360 1000 
 Soil 45.8 720 1000 
 Sediment 1.97 3.24e+003 0 
 Persistence Time: 133 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
New