ChemSpider 2D Image | (1S,2S,5S,6S,8S)-1,5,9,9-Tetramethyl-10-oxatricyclo[6.2.2.0~2,6~]dodecane | C15H26O

(1S,2S,5S,6S,8S)-1,5,9,9-Tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecane

  • Molecular FormulaC15H26O
  • Average mass222.366 Da
  • Monoisotopic mass222.198364 Da
  • ChemSpider ID4954006
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(1S,2S,5S,6S,8S)-1,5,9,9-Tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan [German] [ACD/IUPAC Name]
(1S,2S,5S,6S,8S)-1,5,9,9-Tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecane [ACD/IUPAC Name]
(1S,2S,5S,6S,8S)-1,5,9,9-Tétraméthyl-10-oxatricyclo[6.2.2.02,6]dodécane [French] [ACD/IUPAC Name]
1,4-Ethano-1H-cyclopent[c]oxepin, octahydro-1,3,3,6-tetramethyl-, (1S,4S,5aS,6S,8aS)- [ACD/Index Name]
1,4-Ethano-1H-cyclopent(c)oxepin, octahydro-1,3,3,6-tetramethyl-, (1S-(1α,4α,5aβ,6α,8aα))-
1,4-ETHANO-1H-CYCLOPENT[C]OXEPIN,OCTAHYDRO- 1,3,3,6-TETRAMETHYL-,(1S,4R,5AR,6R,8AR)-
3321-66-2 [RN]
Kessane

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

Density: 0.9±0.1 g/cm3
Boiling Point: 262.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.0±3.0 kJ/mol
Flash Point: 98.0±15.3 °C
Index of Refraction: 1.473
Molar Refractivity: 67.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1088.70
ACD/KOC (pH 5.5): 5192.99
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1088.70
ACD/KOC (pH 7.4): 5192.99
Polar Surface Area: 9 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 239.1±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0117  (Modified Grain method)
    Subcooled liquid VP: 0.023 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):  4.169
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-004  atm-m3/mole
   Group Method:   1.47E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.211E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -1.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0735
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2748  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2103  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3373
   Biowin6 (MITI Non-Linear Model):   0.0787
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8502
 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):  3.07 Pa (0.023 mm Hg)
  Log Koa (Koawin est  ): 6.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E-007 
       Octanol/air (Koa) model:  6.03E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.53E-005 
       Mackay model           :  7.83E-005 
       Octanol/air (Koa) model:  4.82E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2869 E-12 cm3/molecule-sec
      Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.102 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.68E-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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.820 (BCF = 660.9)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.00037 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.881  hours
    Half-Life from Model Lake :      167.4  hours   (6.974 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    56.99  percent
    Total to Air:                5.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.488           8.21         1000       
   Water     9.58            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  8.43            8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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