ChemSpider 2D Image | Cubebol | C15H26O

Cubebol

  • Molecular FormulaC15H26O
  • Average mass222.366 Da
  • Monoisotopic mass222.198364 Da
  • ChemSpider ID9451107
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(3S,3aR,3bR,4S,7R,7aR)-4-Isopropyl-3,7-dimethyloctahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzen-3-ol [ACD/IUPAC Name]
(3S,3aR,3bR,4S,7R,7aR)-4-Isopropyl-3,7-diméthyloctahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzén-3-ol [French] [ACD/IUPAC Name]
(3S,3aR,3bR,4S,7R,7aR)-4-Isopropyl-3,7-dimethyloctahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzol-3-ol [German] [ACD/IUPAC Name]
1H-Cyclopenta[1,3]cyclopropa[1,2]benzen-3-ol, octahydro-3,7-dimethyl-4-(1-methylethyl)-, (3S,3aR,3bR,4S,7R,7aR)- [ACD/Index Name]
Cubebol [Wiki]
(-)-(1R,4S,5R,6R,7S,10R)-7-isopropyl-4,10-dimethyl-tricyclo[4.4.0.0(1,5)]decan-4-ol
(-)-cubebol
(1R,4S,5R,6R,7S,10R)-7-isopropyl-4,10-dimethyl-tricyclo[4.4.0.0(1,5)]decan-4-ol
(3S,3aR,3bR,4S,7R,7aR)-3,7-dimethyl-4-(propan-2-yl)octahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzen-3-ol
23445-02-5 [RN]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 279.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 60.1±6.0 kJ/mol
Flash Point: 116.6±10.9 °C
Index of Refraction: 1.516
Molar Refractivity: 66.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2122.85
ACD/KOC (pH 5.5): 8375.40
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2122.85
ACD/KOC (pH 7.4): 8375.40
Polar Surface Area: 20 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 36.1±5.0 dyne/cm
Molar Volume: 221.1±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000207  (Modified Grain method)
    Subcooled liquid VP: 0.000564 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):  11.98
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1916 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-005  atm-m3/mole
   Group Method:   2.13E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.056E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -3.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2738
   Biowin2 (Non-Linear Model)     :   0.0267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2835  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2200  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2655
   Biowin6 (MITI Non-Linear Model):   0.0636
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6388
 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):  0.0752 Pa (0.000564 mm Hg)
  Log Koa (Koawin est  ): 7.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.99E-005 
       Octanol/air (Koa) model:  2.1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00144 
       Mackay model           :  0.00318 
       Octanol/air (Koa) model:  0.00168 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8293 E-12 cm3/molecule-sec
      Half-Life =     0.636 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00231 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1108
      Log Koc:  3.044 

 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 = 2.867 (BCF = 735.6)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      411.4  hours   (17.14 days)
    Half-Life from Model Lake :       4613  hours   (192.2 days)

 Removal In Wastewater Treatment:
    Total removal:              62.68  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.07  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.473           15.3         1000       
   Water     14.3            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  14.4            8.1e+003     0          
     Persistence Time: 1.25e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form