ChemSpider 2D Image | (1S,2R,5S,8R)-4,4,8-Trimethyltricyclo[6.3.1.0~2,5~]dodecan-11-one | C15H24O

(1S,2R,5S,8R)-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecan-11-one

  • Molecular FormulaC15H24O
  • Average mass220.350 Da
  • Monoisotopic mass220.182709 Da
  • ChemSpider ID143659

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,2R,5S,8R)-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecan-11-on [German] [ACD/IUPAC Name]
(1S,2R,5S,8R)-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecan-11-one [ACD/IUPAC Name]
(1S,2R,5S,8R)-4,4,8-Triméthyltricyclo[6.3.1.02,5]dodécan-11-one [French] [ACD/IUPAC Name]
Tricyclo[6.3.1.02,5]dodecan-11-one, 4,4,8-trimethyl-, (1S,2R,5S,8R)- [ACD/Index Name]
109119-65-5 [RN]
Caryophyllone
Tricyclo(6.3.1.02,5)dodecan-11-one, 4,4,8-trimethyl-, (1S-(1α,2β,5α,8α))-
Tricyclo[6.3.1.02,5]dodecan-11-one,4,4,8-trimethyl-, [1S-(1a,2b,5a,8a)]- (9CI)
β-Caryophyllone

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

Density: 1.0±0.1 g/cm3
Boiling Point: 297.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 126.1±10.7 °C
Index of Refraction: 1.495
Molar Refractivity: 65.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 619.04
ACD/KOC (pH 5.5): 3466.70
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 619.04
ACD/KOC (pH 7.4): 3466.70
Polar Surface Area: 17 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 224.6±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00146  (Modified Grain method)
    Subcooled liquid VP: 0.0053 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):  4.403
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1184 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-004  atm-m3/mole
   Group Method:   1.23E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.614E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -2.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2816
   Biowin2 (Non-Linear Model)     :   0.0176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2655  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2007  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4665
   Biowin6 (MITI Non-Linear Model):   0.2469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0647
 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):  0.707 Pa (0.0053 mm Hg)
  Log Koa (Koawin est  ): 6.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25E-006 
       Octanol/air (Koa) model:  1.72E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000153 
       Mackay model           :  0.00034 
       Octanol/air (Koa) model:  0.000137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9631 E-12 cm3/molecule-sec
      Half-Life =     0.536 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.429 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000246 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2077
      Log Koc:  3.318 

 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 = 2.808 (BCF = 643.3)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      72.18  hours   (3.007 days)
    Half-Life from Model Lake :      911.8  hours   (37.99 days)

 Removal In Wastewater Treatment:
    Total removal:              59.31  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.50  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.46            12.9         1000       
   Water     14.3            900          1000       
   Soil      72.9            1.8e+003     1000       
   Sediment  12.3            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

Click to predict properties on the Chemicalize site


Advertisement