ChemSpider 2D Image | β-Elemene | C15H24

β-Elemene

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID4936490

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,2R,4R)-2,4-Diisopropenyl-1-methyl-1-vinylcyclohexan [German] [ACD/IUPAC Name]
(1S,2R,4R)-2,4-Diisopropenyl-1-methyl-1-vinylcyclohexane [ACD/IUPAC Name]
(1S,2R,4R)-2,4-Diisopropényl-1-méthyl-1-vinylcyclohexane [French] [ACD/IUPAC Name]
515-13-9 [RN]
Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, (1S,2R,4R)- [ACD/Index Name]
Cyclohexane, 2,4-diisopropenyl-1-methyl-1-vinyl-, (1S,2R,4R)- (-)-
CYCLOHEXANE, 2,4-DIISOPROPENYL-1-METHYL-1-VINYL-, (1S,2R,4R)-(-)-
β-Elemene
(-)-Zingiberene
(1S,2R,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
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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: 252.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 47.0±0.8 kJ/mol
Flash Point: 98.3±20.8 °C
Index of Refraction: 1.501
Molar Refractivity: 69.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.63
ACD/LogD (pH 5.5): 5.45
ACD/BCF (pH 5.5): 8226.22
ACD/KOC (pH 5.5): 22084.67
ACD/LogD (pH 7.4): 5.45
ACD/BCF (pH 7.4): 8226.22
ACD/KOC (pH 7.4): 22084.67
Polar Surface Area: 0 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 236.8±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) =  7.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0921  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01172
       log Kow used: 7.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27444 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.88E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.113E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.04  (KowWin est)
  Log Kaw used:  1.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.434
      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)    :   0.3004
   Biowin6 (MITI Non-Linear Model):   0.0939
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5327
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1479
     BioHC Half-Life (days)     :  14.0575

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  11.7 Pa (0.0878 mm Hg)
  Log Koa (Koawin est  ): 5.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E-007 
       Octanol/air (Koa) model:  6.67E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.26E-006 
       Mackay model           :  2.05E-005 
       Octanol/air (Koa) model:  5.33E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.6485 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.919 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.575000 E-17 cm3/molecule-sec
      Half-Life =     0.445 Days (at 7E11 mol/cm3)
      Half-Life =     10.681 Hrs
   Fraction sorbed to airborne particulates (phi): 1.49E-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 = 4.754 (BCF = 5.68e+004)
       log Kow used: 7.04 (estimated)

 Volatilization from Water:
    Henry LC:  0.988 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.46  hours
    Half-Life from Model Lake :      135.8  hours   (5.658 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.70  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    72.26  percent
    Total to Air:               25.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0299          1.57         1000       
   Water     2.16            900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 2.82e+003 hr

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