ChemSpider 2D Image | (-)-beta-Caryophyllene epoxide | C15H24O

(-)-β-Caryophyllene epoxide

  • Molecular FormulaC15H24O
  • Average mass220.350 Da
  • Monoisotopic mass220.182709 Da
  • ChemSpider ID1379451

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(-)-β-Caryophyllene epoxide
(-)-b-Caryophyllene epoxide
(-)-b-Caryophyllene oxide
(-)-caryophyllene oxide
(−)-Caryophyllene oxide
(-)-Epoxycaryophyllene
(−)-Epoxycaryophyllene
(-)-Epoxydihydrocaryophyllene
(1R,4R,6R,10S)-4,12,12-Trimethyl-9-methylen-5-oxatricyclo[8.2.0.04,6]dodecan [German] [ACD/IUPAC Name]
(1R,4R,6R,10S)-4,12,12-Trimethyl-9-methylene-5-oxatricyclo[8.2.0.04,6]dodecane [ACD/IUPAC Name]
More...

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

148213 [DBID]
4085 [DBID]
218340_ALDRICH [DBID]
22076_FLUKA [DBID]
361992_ALDRICH [DBID]
AIDS039949 [DBID]
AIDS-039949 [DBID]
ZINC02083320 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 279.7±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 49.8±3.0 kJ/mol
Flash Point: 119.7±19.5 °C
Index of Refraction: 1.507
Molar Refractivity: 66.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1480.69
ACD/KOC (pH 5.5): 6471.65
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1480.69
ACD/KOC (pH 7.4): 6471.65
Polar Surface Area: 13 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 32.6±5.0 dyne/cm
Molar Volume: 223.7±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.01  (Modified Grain method)
    MP  (exp database):  62-63 deg C
    Subcooled liquid VP: 0.0222 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.21
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.626 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.18E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.312E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -1.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0726
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2793  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2132  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3429
   Biowin6 (MITI Non-Linear Model):   0.0966
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9571
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.96 Pa (0.0222 mm Hg)
  Log Koa (Koawin est  ): 6.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-006 
       Octanol/air (Koa) model:  5.97E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.66E-005 
       Mackay model           :  8.11E-005 
       Octanol/air (Koa) model:  4.78E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.4535 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.023 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 5.88E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2024
      Log Koc:  3.306 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.159E+001  L/mol-sec
  Ka Half-Life at pH 7:       6.919  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.078 (BCF = 1198)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  0.000818 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.577  hours
    Half-Life from Model Lake :      152.6  hours   (6.358 days)

 Removal In Wastewater Treatment:
    Total removal:              77.54  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    70.68  percent
    Total to Air:                6.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.212           3.44         1000       
   Water     7.92            900          1000       
   Soil      77              1.8e+003     1000       
   Sediment  14.9            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

Click to predict properties on the Chemicalize site


Advertisement