ChemSpider 2D Image | (-)-beta-caryophyllene | C15H24

(-)-β-caryophyllene

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID4444848
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:



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

(-)-β-caryophyllene
(-)-Caryophyllene
(-)-trans-Caryophyllene
(1R,9S)-4,11,11-Trimethyl-8-methylenbicyclo[7.2.0]undec-4-en [German] [ACD/IUPAC Name]
(1R,9S)-4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene [ACD/IUPAC Name]
(1R,9S)-4,11,11-Triméthyl-8-méthylènebicyclo[7.2.0]undéc-4-ène [French] [ACD/IUPAC Name]
(E)-Caryophyllene
[1R-(1R*,4E,9S*)]-4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene
Bicyclo(7.2.0)undec-4-ene, 4,11,11-trimethyl-8-methylene-, (1R,4E,9S)-
Bicyclo(7.2.0)undec-4-ene, 8-methylene-4,11,11-trimethyl-, (E)-(1R,9S)-(-)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

22075_FLUKA [DBID]
AI3-36121 [DBID]
C09629 [DBID]
C9653_SIGMA [DBID]
FEMA No. 2252 [DBID]
MFCD00075925 [DBID]
NSC 11906 [DBID]
W225207_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 268.4±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.6±0.8 kJ/mol
Flash Point: 104.9±13.8 °C
Index of Refraction: 1.495
Molar Refractivity: 66.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.78
ACD/LogD (pH 5.5): 6.47
ACD/BCF (pH 5.5): 48384.44
ACD/KOC (pH 5.5): 78504.51
ACD/LogD (pH 7.4): 6.47
ACD/BCF (pH 7.4): 48384.44
ACD/KOC (pH 7.4): 78504.51
Polar Surface Area: 0 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 29.7±5.0 dyne/cm
Molar Volume: 228.5±5.0 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) =  6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0312  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  130 @ 19 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.05011
       log Kow used: 6.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54268 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.674E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (KowWin est)
  Log Kaw used:  1.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.850
      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)    :   0.3151
   Biowin6 (MITI Non-Linear Model):   0.1293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4786
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.9337
     BioHC Half-Life (days)     :  85.8390

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.12 Pa (0.0309 mm Hg)
  Log Koa (Koawin est  ): 4.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28E-007 
       Octanol/air (Koa) model:  1.74E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.63E-005 
       Mackay model           :  5.82E-005 
       Octanol/air (Koa) model:  1.39E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.8584 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.880 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.23E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.229E+004
      Log Koc:  4.348 

 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 = 4.152 (BCF = 1.42e+004)
       log Kow used: 6.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.69 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:              99.05  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    63.71  percent
    Total to Air:               35.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000798        0.0233       1000       
   Water     3.17            900          1000       
   Soil      30.3            1.8e+003     1000       
   Sediment  66.5            8.1e+003     0          
     Persistence Time: 2.08e+003 hr




                    

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