1-Methylcycloheptene C8H14 structure – Flashcards

Flashcard maker : Jill Lopez

Molecular Formula C8H14
Average mass 110.197 Da
Density 0.8±0.1 g/cm3
Boiling Point 137.0±7.0 °C at 760 mmHg
Flash Point 20.6±6.6 °C
Molar Refractivity 36.6±0.3 cm3
Polarizability 14.5±0.5 10-24cm3
Surface Tension 25.6±3.0 dyne/cm
Molar Volume 135.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Gas Chromatography
    • Retention Index (Kovats):

      911 (estimated with error: 39) NIST Spectra mainlib_63329, replib_113672
      862 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 1453254; Active phase: Squalane; Data type: Kovats RI; Authors: Schomburg, G., Gaschromatographische Retentionsdaten und struktur chemischer verbindungen. III. Alkylverzweigte und ungesattigte cyclische Kohlenwasserstoffe, J. Chromatogr., 23, 1966, 18-41., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 70 C; CAS no: 1453254; Active phase: Squalane; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      874 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 1453254; Active phase: Squalane; Data type: Kovats RI; Authors: Schomburg, G., Gaschromatographische Retentionsdaten und struktur chemischer verbindungen. III. Alkylverzweigte und ungesattigte cyclische Kohlenwasserstoffe, J. Chromatogr., 23, 1966, 18-41., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 1453254; Active phase: Squalane; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      863 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 80 C; CAS no: 1453254; Active phase: Squalane; Data type: Kovats RI; Authors: Schomburg, G., Gaschromatographische Retentionsdaten und struktur chemischer verbindungen. III. Alkylverzweigte und ungesattigte cyclische Kohlenwasserstoffe, J. Chromatogr., 23, 1966, 18-41.) NIST Spectra nist ri
      909 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 130 C; CAS no: 1453254; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      868 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1453254; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Mutual Correlation between Gas Chromatographic Retention Indices of Unsaturated and Saturated Hydrocarbons found by Molecular Dynamics, Z. Anal. Chem., 55(10), 2000, 1091-1097, In original 1091-1097.) 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: 137.0±7.0 °C at 760 mmHg
Vapour Pressure: 8.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 35.9±0.8 kJ/mol
Flash Point: 20.6±6.6 °C
Index of Refraction: 1.453
Molar Refractivity: 36.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 346.91
ACD/KOC (pH 5.5): 2290.28
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 346.91
ACD/KOC (pH 7.4): 2290.28
Polar Surface Area: 0 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 25.6±3.0 dyne/cm
Molar Volume: 135.5±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) = 4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 139.82 (Adapted Stein & Brown method)
 Melting Pt (deg C): -51.94 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.48 (Mean VP of Antoine & Grain methods)
 BP (exp database): 136 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 12.13
 log Kow used: 4.00 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 54.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.38E-001 atm-m3/mole
 Group Method: 1.07E-001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.133E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.00 (KowWin est)
 Log Kaw used: 0.751 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.249
 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) : 0.4895
 Biowin6 (MITI Non-Linear Model): 0.6399
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0829
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.8301
 BioHC Half-Life (days) : 6.7622

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.17E+003 Pa (8.77 mm Hg)
 Log Koa (Koawin est ): 3.249
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.57E-009 
 Octanol/air (Koa) model: 4.36E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.27E-008 
 Mackay model : 2.05E-007 
 Octanol/air (Koa) model: 3.48E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 93.5728 E-12 cm3/molecule-sec
 Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.372 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
 Half-Life = 0.027 Days (at 7E11 mol/cm3)
 Half-Life = 38.378 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 1.49E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 494.3
 Log Koc: 2.694 

 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 = 2.379 (BCF = 239.5)
 log Kow used: 4.00 (estimated)

 Volatilization from Water:
 Henry LC: 0.138 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.076 hours
 Half-Life from Model Lake : 99.76 hours (4.157 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 98.41 percent
 Total biodegradation: 0.07 percent
 Total sludge adsorption: 17.43 percent
 Total to Air: 80.91 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.476 0.519 1000 
 Water 51 360 1000 
 Soil 42 720 1000 
 Sediment 6.5 3.24e+003 0 
 Persistence Time: 120 hr




 

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