1,2,4,4-Tetramethylcyclopentene C9H16 structure

Flashcard maker : Kate Moore

C9H16 structure
Molecular Formula C9H16
Average mass 124.223 Da
Density 0.8±0.1 g/cm3
Boiling Point 133.1±7.0 °C at 760 mmHg
Flash Point 21.9±13.0 °C
Molar Refractivity 41.4±0.3 cm3
Polarizability 16.4±0.5 10-24cm3
Surface Tension 21.6±3.0 dyne/cm
Molar Volume 156.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      895 (estimated with error: 39) NIST Spectra mainlib_113515
    • Retention Index (Normal Alkane):

      856.5 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(5min) =>4C/min => 230C(20min)=> 5C/min => 280C (5min); CAS no: 65378769; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gao, H.; Zhao, T.; Kong, Q.; Chen, X.; Hu, Z., Analysis of unknown organic pollutants in sewage by solid-phase extraction combined with gas chromatography-mass spectrometry, J. Chromatogr. Sci., 42, 2004, 91-99.) 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: 133.1±7.0 °C at 760 mmHg
Vapour Pressure: 10.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 35.5±0.8 kJ/mol
Flash Point: 21.9±13.0 °C
Index of Refraction: 1.442
Molar Refractivity: 41.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1157.92
ACD/KOC (pH 5.5): 5427.27
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1157.92
ACD/KOC (pH 7.4): 5427.27
Polar Surface Area: 0 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 21.6±3.0 dyne/cm
Molar Volume: 156.4±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) = 4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 137.87 (Adapted Stein & Brown method)
 Melting Pt (deg C): -27.27 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.74 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.583
 log Kow used: 4.44 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 17.286 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.16E-001 atm-m3/mole
 Group Method: 1.90E-001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.117E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.44 (KowWin est)
 Log Kaw used: 0.946 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.494
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5045
 Biowin2 (Non-Linear Model) : 0.3826
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7125 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5151 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4513
 Biowin6 (MITI Non-Linear Model): 0.4723
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0565
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.9543
 BioHC Half-Life (days) : 9.0010

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.08E+003 Pa (8.08 mm Hg)
 Log Koa (Koawin est ): 3.494
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.78E-009 
 Octanol/air (Koa) model: 7.66E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.01E-007 
 Mackay model : 2.23E-007 
 Octanol/air (Koa) model: 6.12E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 112.0770 E-12 cm3/molecule-sec
 Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.145 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec
 Half-Life = 0.010 Days (at 7E11 mol/cm3)
 Half-Life = 13.752 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 1.62E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 570.9
 Log Koc: 2.757 

 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 = 2.715 (BCF = 518.9)
 log Kow used: 4.44 (estimated)

 Volatilization from Water:
 Henry LC: 0.216 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.14 hours
 Half-Life from Model Lake : 105.9 hours (4.412 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.11 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 31.73 percent
 Total to Air: 67.27 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.111 0.208 1000 
 Water 35.1 900 1000 
 Soil 41.8 1.8e+003 1000 
 Sediment 23 8.1e+003 0 
 Persistence Time: 221 hr




 

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