ChemSpider 2D Image | ?-Elemene | C15H24

?-Elemene

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID72300

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(+)-a-Elemene
(6S)-1-Isopropyl-3-isopropyliden-6-methyl-6-vinylcyclohexen [German] [ACD/IUPAC Name]
(6S)-1-Isopropyl-3-isopropylidene-6-methyl-6-vinylcyclohexene [ACD/IUPAC Name]
(6S)-1-Isopropyl-3-isopropylidène-6-méthyl-6-vinylcyclohexène [French] [ACD/IUPAC Name]
(6S)-6-ethenyl-6-methyl-1-(propan-2-yl)-3-(propan-2-ylidene)cyclohexene
(S)-6-Ethenyl-6-methyl-1-(1-methylethyl)-3-(1-methylethylidene)cyclohexene
?-Elemene
5951-67-7 [RN]
79BY281T5Y
a-elemene
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 254.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 47.2±0.8 kJ/mol
Flash Point: 99.6±16.6 °C
Index of Refraction: 1.518
Molar Refractivity: 70.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.50
ACD/LogD (pH 5.5): 5.74
ACD/BCF (pH 5.5): 13453.91
ACD/KOC (pH 5.5): 31406.38
ACD/LogD (pH 7.4): 5.74
ACD/BCF (pH 7.4): 13453.91
ACD/KOC (pH 7.4): 31406.38
Polar Surface Area: 0 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 231.0±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) =  7.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0546  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01237
       log Kow used: 7.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.76528 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.187E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.01  (KowWin est)
  Log Kaw used:  1.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.278
      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)    :   0.1874
   Biowin6 (MITI Non-Linear Model):   0.0839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5960
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1218
     BioHC Half-Life (days)     :  13.2387

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.07 Pa (0.053 mm Hg)
  Log Koa (Koawin est  ): 5.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25E-007 
       Octanol/air (Koa) model:  4.66E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.53E-005 
       Mackay model           :  3.4E-005 
       Octanol/air (Koa) model:  3.72E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 316.5757 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.326 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1446.075684 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.141 Min
   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    :  1.969E+004
      Log Koc:  4.294 

 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 = 4.792 (BCF = 6.195e+004)
       log Kow used: 7.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.32 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:              98.18  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    69.60  percent
    Total to Air:               28.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00038         0.0186       1000       
   Water     2.19            900          1000       
   Soil      27.4            1.8e+003     1000       
   Sediment  70.4            8.1e+003     0          
     Persistence Time: 2.77e+003 hr

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