1,5-Dimethylcyclopentene C7H12 structure

C7H12 structure
Molecular Formula C7H12
Average mass 96.170 Da
Density 0.8±0.1 g/cm3
Boiling Point 102.0±0.0 °C at 760 mmHg
Flash Point -7.4±6.6 °C
Molar Refractivity 32.1±0.3 cm3
Polarizability 12.7±0.5 10-24cm3
Surface Tension 22.9±3.0 dyne/cm
Molar Volume 120.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      732 (estimated with error: 39) NIST Spectra mainlib_26665
    • Retention Index (Normal Alkane):

      697 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 16491159; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Brachetti, A.; Frattoni, M.; Sparapani, R., Composition and Distribution of Polar and Non-Polar VOCs in Urban, Rural, Forest and Remote Areas, Eur Commission EUR, , 1994, 549-568.) NIST Spectra nist ri
      706 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: -20 C; CAS no: 16491159; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Ramnas, O.; Ostermark, U.; Peterson, G., Characterization of sixty alkenes in a cat-cracked gasoline naphtha by gas chromatography, Chromatographia, 38(3/4), 1994, 222-226.) 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: 102.0±0.0 °C at 760 mmHg
Vapour Pressure: 39.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.7±0.8 kJ/mol
Flash Point: -7.4±6.6 °C
Index of Refraction: 1.447
Molar Refractivity: 32.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 236.11
ACD/KOC (pH 5.5): 1738.93
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 236.11
ACD/KOC (pH 7.4): 1738.93
Polar Surface Area: 0 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 22.9±3.0 dyne/cm
Molar Volume: 120.0±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) = 3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 105.72 (Adapted Stein & Brown method)
 Melting Pt (deg C): -66.13 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 45 (Mean VP of Antoine & Grain methods)
 MP (exp database): -118 deg C
 BP (exp database): 99 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 40.64
 log Kow used: 3.43 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 65.751 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.04E-001 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.401E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.43 (KowWin est)
 Log Kaw used: 0.629 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.801
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7018
 Biowin2 (Non-Linear Model) : 0.8379
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9866 (weeks )
 Biowin4 (Primary Survey Model) : 3.7090 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4849
 Biowin6 (MITI Non-Linear Model): 0.5400
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4028
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.4941
 BioHC Half-Life (days) : 3.1197

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 5.72E+003 Pa (42.9 mm Hg)
 Log Koa (Koawin est ): 2.801
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.24E-010 
 Octanol/air (Koa) model: 1.55E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.89E-008 
 Mackay model : 4.2E-008 
 Octanol/air (Koa) model: 1.24E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 90.3700 E-12 cm3/molecule-sec
 Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.420 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): 3.05E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 240.2
 Log Koc: 2.381 

 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 = 1.944 (BCF = 88)
 log Kow used: 3.43 (estimated)

 Volatilization from Water:
 Henry LC: 0.104 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.006 hours
 Half-Life from Model Lake : 93.21 hours (3.884 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 97.67 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 6.12 percent
 Total to Air: 91.52 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.705 0.522 1000 
 Water 72.4 360 1000 
 Soil 24.1 720 1000 
 Sediment 2.79 3.24e+003 0 
 Persistence Time: 84.9 hr




 

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