ChemSpider 2D Image | [(3,3,5-Trimethyl-1,5-cyclohexadien-1-yl)methyl]benzene | C16H20


  • Molecular FormulaC16H20
  • Average mass212.330 Da
  • Monoisotopic mass212.156494 Da
  • ChemSpider ID254648

More details:

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

[(3,3,5-Trimethyl-1,5-cyclohexadien-1-yl)methyl]benzene [ACD/IUPAC Name]
[(3,3,5-Triméthyl-1,5-cyclohexadién-1-yl)méthyl]benzène [French] [ACD/IUPAC Name]
[(3,3,5-Trimethyl-1,5-cyclohexadien-1-yl)methyl]benzol [German] [ACD/IUPAC Name]
Benzene, [(3,3,5-trimethyl-1,5-cyclohexadien-1-yl)methyl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 298.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 51.7±0.8 kJ/mol
Flash Point: 131.8±7.6 °C
Index of Refraction: 1.533
Molar Refractivity: 70.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 7965.76
ACD/KOC (pH 5.5): 21581.86
ACD/LogD (pH 7.4): 5.44
ACD/BCF (pH 7.4): 7965.76
ACD/KOC (pH 7.4): 21581.86
Polar Surface Area: 0 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 225.7±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) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000875  (Modified Grain method)
    Subcooled liquid VP: 0.00234 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1245
       log Kow used: 6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3087 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.964E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  0.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6453
   Biowin2 (Non-Linear Model)     :   0.6562
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4650  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3243  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1668
   Biowin6 (MITI Non-Linear Model):   0.0849
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3847
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2525
     BioHC Half-Life (days)     :  17.8856

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.312 Pa (0.00234 mm Hg)
  Log Koa (Koawin est  ): 6.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E-006 
       Octanol/air (Koa) model:  5.36E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000347 
       Mackay model           :  0.000769 
       Octanol/air (Koa) model:  4.29E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 267.3984 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.800 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   222.446243 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.419 Min
   Fraction sorbed to airborne particulates (phi): 0.000558 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.347E+004
      Log Koc:  4.638 

 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 = 4.243 (BCF = 1.749e+004)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.0295 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.516  hours
    Half-Life from Model Lake :      138.7  hours   (5.78 days)

 Removal In Wastewater Treatment:
    Total removal:              94.45  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    86.88  percent
    Total to Air:                6.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00256         0.11         1000       
   Water     2.66            900          1000       
   Soil      35.1            1.8e+003     1000       
   Sediment  62.3            8.1e+003     0          
     Persistence Time: 2.44e+003 hr


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