ChemSpider 2D Image | 4,4-Dimethylcyclopentene | C7H12

4,4-Dimethylcyclopentene

  • Molecular FormulaC7H12
  • Average mass96.170 Da
  • Monoisotopic mass96.093903 Da
  • ChemSpider ID79308

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

242-770-2 [EINECS]
4,4-Dimethylcyclopenten [German] [ACD/IUPAC Name]
4,4-Dimethylcyclopentene [ACD/IUPAC Name]
4,4-Diméthylcyclopentène [French] [ACD/IUPAC Name]
Cyclopentene, 4,4-dimethyl- [ACD/Index Name]
19037-72-0 [RN]
4,4-Dimethyl-1-cyclopentene
4,4-Dimethyl-cyclopentene
Cyclopentene,4,4-dimethyl-
  • Gas Chromatography
    • Retention Index (Kovats):

      716 (estimated with error: 39) NIST Spectra mainlib_38642
    • Retention Index (Normal Alkane):

      737.1 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =>10C/min=> 110C=>20C/min =>260C (1min); CAS no: 19037720; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) NIST Spectra nist ri
      696 (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: 19037720; 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

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

Density: 0.8±0.1 g/cm3
Boiling Point: 87.7±7.0 °C at 760 mmHg
Vapour Pressure: 71.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.4±0.8 kJ/mol
Flash Point: -19.0±10.3 °C
Index of Refraction: 1.444
Molar Refractivity: 32.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 109.25
ACD/KOC (pH 5.5): 1001.61
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 109.25
ACD/KOC (pH 7.4): 1001.61
Polar Surface Area: 0 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 27.1±3.0 dyne/cm
Molar Volume: 120.4±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  95.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  70.2  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  88 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  48.87
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.759 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.79E-002  atm-m3/mole
   Group Method:   8.68E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.818E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  0.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5178
   Biowin2 (Non-Linear Model)     :   0.4800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7745  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5555  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5463
   Biowin6 (MITI Non-Linear Model):   0.6720
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0444
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1348
     BioHC Half-Life (days)     :  13.6388

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.01E+003 Pa (67.6 mm Hg)
  Log Koa (Koawin est  ): 2.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E-010 
       Octanol/air (Koa) model:  1.49E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.2E-008 
       Mackay model           :  2.66E-008 
       Octanol/air (Koa) model:  1.19E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.2051 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.205 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 1.93E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  213.2
      Log Koc:  2.329 

 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 = 1.872 (BCF = 74.52)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.0879 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.007  hours
    Half-Life from Model Lake :      93.22  hours   (3.884 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.24  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     5.14  percent
    Total to Air:               92.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.41            1.05         1000       
   Water     72.8            360          1000       
   Soil      23.4            720          1000       
   Sediment  2.34            3.24e+003    0          
     Persistence Time: 84.5 hr




                    

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