ChemSpider 2D Image | (2R,3S,6S)-2,3,9,9-Tetramethyl-2-{2-[(4S,5S)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0~1,6~]dodec-5-yl]ethyl}-7,10-dioxatricyclo[6.2.2.0~1,6~]dodecan-8-ol | C30H50O5

(2R,3S,6S)-2,3,9,9-Tetramethyl-2-{2-[(4S,5S)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.01,6]dodec-5-yl]ethyl}-7,10-dioxatricyclo[6.2.2.01,6]dodecan-8-ol

  • Molecular FormulaC30H50O5
  • Average mass490.715 Da
  • Monoisotopic mass490.365814 Da
  • ChemSpider ID10245779
  • defined stereocentres - 5 of 10 defined stereocentres


More details:






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

(2R,3S,6S)-2,3,9,9-Tetramethyl-2-{2-[(4S,5S)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.01,6]dodec-5-yl]ethyl}-7,10-dioxatricyclo[6.2.2.01,6]dodecan-8-ol [ACD/IUPAC Name]
(2R,3S,6S)-2,3,9,9-Tetramethyl-2-{2-[(4S,5S)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.01,6]dodec-5-yl]ethyl}-7,10-dioxatricyclo[6.2.2.01,6]dodecan-8-ol [German] [ACD/IUPAC Name]
(2R,3S,6S)-2,3,9,9-Tétraméthyl-2-{2-[(4S,5S)-4,5,10,10-tétraméthyl-11,12-dioxatricyclo[7.2.1.01,6]dodéc-5-yl]éthyl}-7,10-dioxatricyclo[6.2.2.01,6]dodécan-8-ol [French] [ACD/IUPAC Name]
5H-2,4a-Ethano-1,4-benzodioxin-2(3H)-ol, tetrahydro-3,3,5,6-tetramethyl-5-[2-[(6S,7S)-octahydro-2,2,6,7-tetramethyl-2H-3,9a-epoxy-1-benzoxepin-6-yl]ethyl]-, (5R,6S,8aS)- [ACD/Index Name]
233607-70-0 [RN]
sodwanone P

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

Density: 1.1±0.1 g/cm3
Boiling Point: 560.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 96.9±6.0 kJ/mol
Flash Point: 293.0±28.7 °C
Index of Refraction: 1.545
Molar Refractivity: 137.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.40
ACD/LogD (pH 5.5): 6.78
ACD/BCF (pH 5.5): 83510.48
ACD/KOC (pH 5.5): 116027.87
ACD/LogD (pH 7.4): 6.78
ACD/BCF (pH 7.4): 83510.02
ACD/KOC (pH 7.4): 116027.23
Polar Surface Area: 57 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 44.0±5.0 dyne/cm
Molar Volume: 433.8±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) =  8.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-012  (Modified Grain method)
    Subcooled liquid VP: 2.02E-010 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):  0.0002866
       log Kow used: 8.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.009345 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.664E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.16  (KowWin est)
  Log Kaw used:  -10.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.1630
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.5952  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.0267  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0536
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8800
 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):  2.69E-008 Pa (2.02E-010 mm Hg)
  Log Koa (Koawin est  ): 19.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  111 
       Octanol/air (Koa) model:  3.11E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.3601 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.032 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  422
      Log Koc:  2.625 

 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 = 3.223 (BCF = 1672)
       log Kow used: 8.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.649E+009  hours   (1.937E+008 days)
    Half-Life from Model Lake : 5.071E+010  hours   (2.113E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00131         2.06         1000       
   Water     0.615           4.32e+003    1000       
   Soil      50.7            8.64e+003    1000       
   Sediment  48.7            3.89e+004    0          
     Persistence Time: 1.41e+004 hr




                    

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