ChemSpider 2D Image | 3,3-Dimethylcyclopentene | C7H12

3,3-Dimethylcyclopentene

  • Molecular FormulaC7H12
  • Average mass96.170 Da
  • Monoisotopic mass96.093903 Da
  • ChemSpider ID84770

More details:






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

261-083-9 [EINECS]
3,3-Dimethylcyclopenten [German] [ACD/IUPAC Name]
3,3-Dimethylcyclopentene [ACD/IUPAC Name]
3,3-Diméthylcyclopentène [French] [ACD/IUPAC Name]
Cyclopentene, 3,3-dimethyl- [ACD/Index Name]
3,3-Dimethyl-1-cyclopentene
3,3-DIMETHYLCYCLOPENT-1-ENE
58049-91-5 [RN]
MFCD18974390

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):  52.7  (Mean VP of Antoine & Grain methods)

 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.365E-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):  6.72E+003 Pa (50.4 mm Hg)
  Log Koa (Koawin est  ): 2.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E-010 
       Octanol/air (Koa) model:  1.49E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.61E-008 
       Mackay model           :  3.57E-008 
       Octanol/air (Koa) model:  1.19E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.3742 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.199 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 2.59E-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       4.67            3.72         1000       
   Water     70.4            360          1000       
   Soil      22.6            720          1000       
   Sediment  2.27            3.24e+003    0          
     Persistence Time: 87.3 hr




                    

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