ChemSpider 2D Image | 1,5,5-Trimethylcyclopentene | C8H14

1,5,5-Trimethylcyclopentene

  • Molecular FormulaC8H14
  • Average mass110.197 Da
  • Monoisotopic mass110.109550 Da
  • ChemSpider ID126934

More details:

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

1,5,5-Trimethylcyclopenten [German] [ACD/IUPAC Name]
1,5,5-Trimethylcyclopentene [ACD/IUPAC Name]
1,5,5-Triméthylcyclopentène [French] [ACD/IUPAC Name]
62184-83-2 [RN]
Cyclopentene, 1,5,5-trimethyl- [ACD/Index Name]
1,1,2-Trimethylcyclopenta-2-ene
2,3,3-Trimethyl-1-cyclopentene
2425375 [Beilstein]
isolaurolene

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 111.3±7.0 °C at 760 mmHg
Vapour Pressure: 26.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.5±0.8 kJ/mol
Flash Point: 2.2±6.6 °C
Index of Refraction: 1.443
Molar Refractivity: 36.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 267.43
ACD/KOC (pH 5.5): 1901.11
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 267.43
ACD/KOC (pH 7.4): 1901.11
Polar Surface Area: 0 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 22.4±3.0 dyne/cm
Molar Volume: 138.4±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  116.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  21.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  15.09
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.131 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.056E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  0.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5112
   Biowin2 (Non-Linear Model)     :   0.4306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7435  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5353  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4988
   Biowin6 (MITI Non-Linear Model):   0.5752
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0504
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0445
     BioHC Half-Life (days)     :  11.0798

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.68E+003 Pa (20.1 mm Hg)
  Log Koa (Koawin est  ): 3.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-009 
       Octanol/air (Koa) model:  3.38E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.04E-008 
       Mackay model           :  8.96E-008 
       Octanol/air (Koa) model:  2.7E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.0102 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.442 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 6.5E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  356.9
      Log Koc:  2.553 

 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 = 2.294 (BCF = 196.6)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.138 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.076  hours
    Half-Life from Model Lake :      99.76  hours   (4.157 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.36  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:    14.49  percent
    Total to Air:               83.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.4             1.62         1000       
   Water     56.6            900          1000       
   Soil      31.7            1.8e+003     1000       
   Sediment  10.3            8.1e+003     0          
     Persistence Time: 138 hr

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