ChemSpider 2D Image | (1Z,4Z,8Z)-2,6,6,9-Tetramethyl-1,4,8-cycloundecatriene | C15H24

(1Z,4Z,8Z)-2,6,6,9-Tetramethyl-1,4,8-cycloundecatriene

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID5006149
  • Double-bond stereo - Double-bond stereo


More details:






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

(1Z,4Z,8Z)-2,6,6,9-Tetramethyl-1,4,8-cycloundecatrien [German] [ACD/IUPAC Name]
(1Z,4Z,8Z)-2,6,6,9-Tetramethyl-1,4,8-cycloundecatriene [ACD/IUPAC Name]
(1Z,4Z,8Z)-2,6,6,9-Tétraméthyl-1,4,8-cycloundécatriène [French] [ACD/IUPAC Name]
1,4,8-Cycloundecatriene, 2,6,6,9-tetramethyl-, (1Z,4Z,8Z)- [ACD/Index Name]
&α;-caryophyllene
(1E,4E,8E)-2,6,6,9-Tetramethylcycloundeca-1,4,8-triene
(1E,4E,8E)-humula-1(11),4,8-triene
(1E,4E,8E)-α-humulene
(1E,4Z,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
(1Z,4Z,8Z)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 0.8±0.1 g/cm3
Boiling Point: 276.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.4±0.8 kJ/mol
Flash Point: 110.2±22.2 °C
Index of Refraction: 1.460
Molar Refractivity: 68.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 6.11
ACD/BCF (pH 5.5): 25792.97
ACD/KOC (pH 5.5): 50042.38
ACD/LogD (pH 7.4): 6.11
ACD/BCF (pH 7.4): 25792.97
ACD/KOC (pH 7.4): 50042.38
Polar Surface Area: 0 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 24.2±3.0 dyne/cm
Molar Volume: 249.4±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) =  6.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0153  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  123 @ 10 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01396
       log Kow used: 6.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5354 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.947E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.95  (KowWin est)
  Log Kaw used:  1.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4663
   Biowin2 (Non-Linear Model)     :   0.1657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5354  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2771
   Biowin6 (MITI Non-Linear Model):   0.1374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5906
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1053
     BioHC Half-Life (days)     :  12.7433

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.09 Pa (0.0157 mm Hg)
  Log Koa (Koawin est  ): 5.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-006 
       Octanol/air (Koa) model:  3.28E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.18E-005 
       Mackay model           :  0.000115 
       Octanol/air (Koa) model:  2.62E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.1870 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    87.137497 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.938 Min
   Fraction sorbed to airborne particulates (phi): 8.32E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.202E+004
      Log Koc:  4.343 

 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 = 4.653 (BCF = 4.497e+004)
       log Kow used: 6.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.63 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:              98.59  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    67.34  percent
    Total to Air:               30.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0005          0.0229       1000       
   Water     2.25            900          1000       
   Soil      26.7            1.8e+003     1000       
   Sediment  71.1            8.1e+003     0          
     Persistence Time: 2.71e+003 hr




                    

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