ChemSpider 2D Image | 4-(3,3-Dimethyl-1-buten-2-yl)-1-(2-methyl-2-propanyl)cyclohexene | C16H28

4-(3,3-Dimethyl-1-buten-2-yl)-1-(2-methyl-2-propanyl)cyclohexene

  • Molecular FormulaC16H28
  • Average mass220.393 Da
  • Monoisotopic mass220.219101 Da
  • ChemSpider ID10301142

More details:

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

4-(3,3-Dimethyl-1-buten-2-yl)-1-(2-methyl-2-propanyl)cyclohexen [German] [ACD/IUPAC Name]
4-(3,3-Dimethyl-1-buten-2-yl)-1-(2-methyl-2-propanyl)cyclohexene [ACD/IUPAC Name]
4-(3,3-Diméthyl-1-butén-2-yl)-1-(2-méthyl-2-propanyl)cyclohexène [French] [ACD/IUPAC Name]
Cyclohexene, 1-(1,1-dimethylethyl)-4-(2,2-dimethyl-1-methylenepropyl)- [ACD/Index Name]
1-(tert-Butyl)-4-(3,3-dimethylbut-1-en-2-yl)cyclohex-1-ene
1-tert-Butyl-4-(3,3-dimethylbut-1-en-2-yl)cyclohex-1-ene
95675-29-9 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 274.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.2±0.8 kJ/mol
Flash Point: 113.1±16.6 °C
Index of Refraction: 1.473
Molar Refractivity: 72.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.91
ACD/LogD (pH 5.5): 6.15
ACD/BCF (pH 5.5): 27712.71
ACD/KOC (pH 5.5): 52681.05
ACD/LogD (pH 7.4): 6.15
ACD/BCF (pH 7.4): 27712.71
ACD/KOC (pH 7.4): 52681.05
Polar Surface Area: 0 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 259.1±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) =  7.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0547  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.003535
       log Kow used: 7.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26085 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.487E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.55  (KowWin est)
  Log Kaw used:  1.930  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2748
   Biowin2 (Non-Linear Model)     :   0.0275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2879  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2229  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2843
   Biowin6 (MITI Non-Linear Model):   0.0948
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8510
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5311
     BioHC Half-Life (days)     :  33.9717

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.08 Pa (0.0531 mm Hg)
  Log Koa (Koawin est  ): 5.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.24E-007 
       Octanol/air (Koa) model:  1.02E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.53E-005 
       Mackay model           :  3.39E-005 
       Octanol/air (Koa) model:  8.19E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.9494 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.879 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   Fraction sorbed to airborne particulates (phi): 2.46E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.57E+004
      Log Koc:  4.410 

 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 = 4.054 (BCF = 1.132e+004)
       log Kow used: 7.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.08 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.515  hours
    Half-Life from Model Lake :        141  hours   (5.876 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.12  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    75.83  percent
    Total to Air:               20.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0195          1.14         1000       
   Water     2               900          1000       
   Soil      27.3            1.8e+003     1000       
   Sediment  70.6            8.1e+003     0          
     Persistence Time: 2.98e+003 hr

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