sec-Butylcyclopentane C9H18 structure Flashcard

C9H18 structure
Molecular Formula C9H18
Average mass 126.239 Da
Density 0.8±0.1 g/cm3
Boiling Point 154.4±0.0 °C at 760 mmHg
Flash Point 31.4±11.7 °C
Molar Refractivity 41.6±0.3 cm3
Polarizability 16.5±0.5 10-24cm3
Surface Tension 26.5±3.0 dyne/cm
Molar Volume 157.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      922 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 60 C; CAS no: 4850322; Active phase: Squalane; Data type: Kovats RI; Authors: Dielmann, G.; Schwengers, D.; Schomburg, G., Gas-chromatographische Retentionsdaten und Strukture chemischer Verbindungen Gesattigte und ungesattigte alkylsubstituierte Cyclopentane und Methylcyclopentane, Chromatographia, 7(5), 1974, 215-224.) NIST Spectra nist ri
      927 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 4850322; Active phase: Squalane; Data type: Kovats RI; Authors: Dielmann, G.; Schwengers, D.; Schomburg, G., Gas-chromatographische Retentionsdaten und Strukture chemischer Verbindungen Gesattigte und ungesattigte alkylsubstituierte Cyclopentane und Methylcyclopentane, Chromatographia, 7(5), 1974, 215-224.) NIST Spectra nist ri
      932 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 100 C; CAS no: 4850322; Active phase: Squalane; Data type: Kovats RI; Authors: Dielmann, G.; Schwengers, D.; Schomburg, G., Gas-chromatographische Retentionsdaten und Strukture chemischer Verbindungen Gesattigte und ungesattigte alkylsubstituierte Cyclopentane und Methylcyclopentane, Chromatographia, 7(5), 1974, 215-224.) NIST Spectra nist ri
      938 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 120 C; CAS no: 4850322; Active phase: Squalane; Data type: Kovats RI; Authors: Dielmann, G.; Schwengers, D.; Schomburg, G., Gas-chromatographische Retentionsdaten und Strukture chemischer Verbindungen Gesattigte und ungesattigte alkylsubstituierte Cyclopentane und Methylcyclopentane, Chromatographia, 7(5), 1974, 215-224.) 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: 154.4±0.0 °C at 760 mmHg
Vapour Pressure: 4.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.5±0.8 kJ/mol
Flash Point: 31.4±11.7 °C
Index of Refraction: 1.441
Molar Refractivity: 41.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1639.19
ACD/KOC (pH 5.5): 6960.33
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1639.19
ACD/KOC (pH 7.4): 6960.33
Polar Surface Area: 0 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 157.3±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) = 4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 137.08 (Adapted Stein & Brown method)
 Melting Pt (deg C): -59.84 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.04 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.949
 log Kow used: 4.50 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.9462 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.97E-001 atm-m3/mole
 Group Method: 7.92E-001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.802E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.50 (KowWin est)
 Log Kaw used: 1.388 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.112
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6874
 Biowin2 (Non-Linear Model) : 0.7714
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9202 (weeks )
 Biowin4 (Primary Survey Model) : 3.6656 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4275
 Biowin6 (MITI Non-Linear Model): 0.5166
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0965
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.0357
 BioHC Half-Life (days) : 10.8562

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.11E+003 Pa (8.36 mm Hg)
 Log Koa (Koawin est ): 3.112
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.69E-009 
 Octanol/air (Koa) model: 3.18E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.72E-008 
 Mackay model : 2.15E-007 
 Octanol/air (Koa) model: 2.54E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 10.3463 E-12 cm3/molecule-sec
 Half-Life = 1.034 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 12.406 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.56E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 856.1
 Log Koc: 2.933 

 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 = 2.766 (BCF = 584.1)
 log Kow used: 4.50 (estimated)

 Volatilization from Water:
 Henry LC: 0.597 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.148 hours
 Half-Life from Model Lake : 106.7 hours (4.447 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.68 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 33.55 percent
 Total to Air: 66.03 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 14.3 24.8 1000 
 Water 42.5 360 1000 
 Soil 26.9 720 1000 
 Sediment 16.3 3.24e+003 0 
 Persistence Time: 143 hr




 

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