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


  • Molecular FormulaC16H20
  • Average mass212.330 Da
  • Monoisotopic mass212.156494 Da
  • ChemSpider ID555709
  • Double-bond stereo - Double-bond stereo

More details:

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

1,3,5-Trimethyl-2-[(1E)-5-methyl-1-hexen-3-in-1-yl]benzol [German] [ACD/IUPAC Name]
1,3,5-Trimethyl-2-[(1E)-5-methyl-1-hexen-3-yn-1-yl]benzene [ACD/IUPAC Name]
1,3,5-Triméthyl-2-[(1E)-5-méthyl-1-hexén-3-yn-1-yl]benzène [French] [ACD/IUPAC Name]
Benzene, 1,3,5-trimethyl-2-[(1E)-5-methyl-1-hexen-3-yn-1-yl]- [ACD/Index Name]
benzene, 1,3,5-trimethyl-2-[(1E)-5-methyl-1-hexen-3-ynyl]-

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

Density: 0.9±0.1 g/cm3
Boiling Point: 314.6±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 53.4±0.8 kJ/mol
Flash Point: 138.1±16.2 °C
Index of Refraction: 1.552
Molar Refractivity: 73.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.36
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6226.37
ACD/KOC (pH 5.5): 18092.77
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6226.37
ACD/KOC (pH 7.4): 18092.77
Polar Surface Area: 0 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 228.9±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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000459  (Modified Grain method)
    Subcooled liquid VP: 0.00169 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):  0.2221
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20643 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.774E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -1.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8105
   Biowin2 (Non-Linear Model)     :   0.8487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5054  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3358  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1838
   Biowin6 (MITI Non-Linear Model):   0.0797
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9421
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6845
     BioHC Half-Life (days)     :   4.8357

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.225 Pa (0.00169 mm Hg)
  Log Koa (Koawin est  ): 7.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E-005 
       Octanol/air (Koa) model:  5.78E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000481 
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  0.000462 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.5677 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 141.4478 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.976 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.907 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.053000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.103000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.088 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.078 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000772 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.101E+004
      Log Koc:  4.613 

 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 = 4.016 (BCF = 1.038e+004)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.00137 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.11  hours
    Half-Life from Model Lake :      145.2  hours   (6.05 days)

 Removal In Wastewater Treatment:
    Total removal:              92.75  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    91.17  percent
    Total to Air:                0.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.049           1.82         1000       
   Water     3.29            900          1000       
   Soil      40.2            1.8e+003     1000       
   Sediment  56.5            8.1e+003     0          
     Persistence Time: 2.15e+003 hr


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