ChemSpider 2D Image | 1,5-Dimethylcyclopentene | C7H12

1,5-Dimethylcyclopentene

  • Molecular FormulaC7H12
  • Average mass96.170 Da
  • Monoisotopic mass96.093903 Da
  • ChemSpider ID77595

More details:






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

1,2-Dimethyl-2-cyclopentene
1,5-Dimethylcyclopenten [German] [ACD/IUPAC Name]
1,5-Dimethylcyclopentene [ACD/IUPAC Name]
1,5-Diméthylcyclopentène [French] [ACD/IUPAC Name]
16491-15-9 [RN]
240-550-0 [EINECS]
Cyclopentene, 1,5-dimethyl- [ACD/Index Name]
1,5-Dimethyl-1-cyclopentene
16791-94-9 [RN]
2,3-Dimethylcyclopentene
More...
  • 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




                    

Click to predict properties on the Chemicalize site






Advertisement