ChemSpider 2D Image | (1S,2R,5S,6S,9S)-2,9,11,11-Tetramethyltricyclo[4.3.2.0~1,5~]undecan-3-one | C15H24O

(1S,2R,5S,6S,9S)-2,9,11,11-Tetramethyltricyclo[4.3.2.01,5]undecan-3-one

  • Molecular FormulaC15H24O
  • Average mass220.350 Da
  • Monoisotopic mass220.182709 Da
  • ChemSpider ID8528875

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,2R,5S,6S,9S)-2,9,11,11-Tetramethyltricyclo[4.3.2.01,5]undecan-3-on [German] [ACD/IUPAC Name]
(1S,2R,5S,6S,9S)-2,9,11,11-Tetramethyltricyclo[4.3.2.01,5]undecan-3-one [ACD/IUPAC Name]
(1S,2R,5S,6S,9S)-2,9,11,11-Tétraméthyltricyclo[4.3.2.01,5]undécan-3-one [French] [ACD/IUPAC Name]
3a,7-Ethano-3aH-inden-2(3H)-one, hexahydro-3,4,8,8-tetramethyl-, (3R,3aS,4S,7S,7aS)- [ACD/Index Name]
(3R,3aS,4S,7S,7aS)-3,4,8,8-tetramethylhexahydro-3a,7-ethanoinden-2(3H)-one
Suberosanone

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

Density: 1.0±0.1 g/cm3
Boiling Point: 291.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.1±3.0 kJ/mol
Flash Point: 122.5±10.7 °C
Index of Refraction: 1.506
Molar Refractivity: 65.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 543.57
ACD/KOC (pH 5.5): 3158.64
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 543.57
ACD/KOC (pH 7.4): 3158.64
Polar Surface Area: 17 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 34.2±5.0 dyne/cm
Molar Volume: 220.0±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00244  (Modified Grain method)
    Subcooled liquid VP: 0.00711 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):  20.33
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9129 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:   1.47E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.480E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -2.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.065
      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)    :   0.4399
   Biowin6 (MITI Non-Linear Model):   0.1547
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8648
 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):  0.948 Pa (0.00711 mm Hg)
  Log Koa (Koawin est  ): 6.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E-006 
       Octanol/air (Koa) model:  2.85E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000114 
       Mackay model           :  0.000253 
       Octanol/air (Koa) model:  2.28E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3935 E-12 cm3/molecule-sec
      Half-Life =     0.652 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.829 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2028
      Log Koc:  3.307 

 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 = 2.209 (BCF = 162)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      60.64  hours   (2.527 days)
    Half-Life from Model Lake :        786  hours   (32.75 days)

 Removal In Wastewater Treatment:
    Total removal:              21.69  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.80  percent
    Total to Air:                0.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.616           15.7         1000       
   Water     16.6            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  2.34            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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