ChemSpider 2D Image | 1-Methyl-4-(6-methyl-5-hepten-2-yl)-1,3-cyclohexadiene | C15H24

1-Methyl-4-(6-methyl-5-hepten-2-yl)-1,3-cyclohexadiene

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID4934239

More details:

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

1,3-Cyclohexadiene, 1-(1,5-dimethyl-4-hexen-1-yl)-4-methyl- [ACD/Index Name]
1-Methyl-4-(6-methyl-5-hepten-2-yl)-1,3-cyclohexadien [German] [ACD/IUPAC Name]
1-Methyl-4-(6-methyl-5-hepten-2-yl)-1,3-cyclohexadiene [ACD/IUPAC Name]
1-Méthyl-4-(6-méthyl-5-heptén-2-yl)-1,3-cyclohexadiène [French] [ACD/IUPAC Name]
1-(1,5-Dimethyl-4-hexen-1-yl)-4-methyl-1,3-cyclohexadiene
1-METHYL-4-(6-METHYLHEPT-5-EN-2-YL)CYCLOHEXA-1,3-DIENE
451-55-8 [RN]
C20179
γ-curcumene
δ-bisabolene

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 277.0±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 49.5±0.8 kJ/mol
    Flash Point: 110.6±13.8 °C
    Index of Refraction: 1.490
    Molar Refractivity: 68.5±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.72
    ACD/LogD (pH 5.5): 5.89
    ACD/BCF (pH 5.5): 17688.02
    ACD/KOC (pH 5.5): 38201.07
    ACD/LogD (pH 7.4): 5.89
    ACD/BCF (pH 7.4): 17688.02
    ACD/KOC (pH 7.4): 38201.07
    Polar Surface Area: 0 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 29.2±3.0 dyne/cm
    Molar Volume: 237.1±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) =  7.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0205  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01161
       log Kow used: 7.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.66479 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.748E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.05  (KowWin est)
  Log Kaw used:  1.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6503
   Biowin2 (Non-Linear Model)     :   0.5267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7476  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2120
   Biowin6 (MITI Non-Linear Model):   0.1215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0567
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6837
     BioHC Half-Life (days)     :   4.8267

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.76 Pa (0.0207 mm Hg)
  Log Koa (Koawin est  ): 5.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-006 
       Octanol/air (Koa) model:  4.32E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.93E-005 
       Mackay model           :  8.69E-005 
       Octanol/air (Koa) model:  3.45E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 354.7210 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.710 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1043.000000 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.582 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.31E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.48E+004
      Log Koc:  4.395 

 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 = 4.748 (BCF = 5.591e+004)
       log Kow used: 7.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.56 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.459  hours
    Half-Life from Model Lake :      135.8  hours   (5.658 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.28  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    69.09  percent
    Total to Air:               28.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00052         0.0254       1000       
   Water     2.18            900          1000       
   Soil      27              1.8e+003     1000       
   Sediment  70.8            8.1e+003     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


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