ChemSpider 2D Image | 1,3,3-Trimethyl-2-(2-methylcyclopropyl)cyclohexene | C13H22

1,3,3-Trimethyl-2-(2-methylcyclopropyl)cyclohexene

  • Molecular FormulaC13H22
  • Average mass178.314 Da
  • Monoisotopic mass178.172150 Da
  • ChemSpider ID518037

More details:

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

1,3,3-Trimethyl-2-(2-methylcyclopropyl)-1-cyclohexene
1,3,3-Trimethyl-2-(2-methylcyclopropyl)cyclohexen [German] [ACD/IUPAC Name]
1,3,3-Trimethyl-2-(2-methylcyclopropyl)cyclohexene [ACD/IUPAC Name]
1,3,3-Trimethyl-2-(2-methyl-cyclopropyl)-cyclohexene
1,3,3-Triméthyl-2-(2-méthylcyclopropyl)cyclohexène [French] [ACD/IUPAC Name]
Cyclohexene, 1,3,3-trimethyl-2-(2-methylcyclopropyl)- [ACD/Index Name]
cyclohexene, 2-(2-methylcyclopropyl)-1,3,3-trimethyl-

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

Density: 0.9±0.1 g/cm3
Boiling Point: 219.9±7.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 43.8±0.8 kJ/mol
Flash Point: 75.8±13.0 °C
Index of Refraction: 1.488
Molar Refractivity: 57.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 5.29
ACD/BCF (pH 5.5): 6144.48
ACD/KOC (pH 5.5): 17922.12
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 6144.48
ACD/KOC (pH 7.4): 17922.12
Polar Surface Area: 0 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 201.0±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.194  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.09296
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.897E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  1.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4787
   Biowin2 (Non-Linear Model)     :   0.2233
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5930  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4370  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3547
   Biowin6 (MITI Non-Linear Model):   0.1887
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2176
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1863
     BioHC Half-Life (days)     :  15.3555

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  24.1 Pa (0.181 mm Hg)
  Log Koa (Koawin est  ): 5.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-007 
       Octanol/air (Koa) model:  2.8E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.49E-006 
       Mackay model           :  9.94E-006 
       Octanol/air (Koa) model:  2.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.7584 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.118 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 7.22E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3299
      Log Koc:  3.518 

 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 = 4.028 (BCF = 1.066e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.296 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.365  hours
    Half-Life from Model Lake :      126.9  hours   (5.286 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.49  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    65.65  percent
    Total to Air:               32.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00965         0.272        1000       
   Water     3.44            900          1000       
   Soil      35.8            1.8e+003     1000       
   Sediment  60.7            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

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