ChemSpider 2D Image | (1S,2S,5S,6S,7R,8S,9S,12R)-5,8-Diacetoxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0~1,6~]dodec-7-yl benzoate | C26H34O9

(1S,2S,5S,6S,7R,8S,9S,12R)-5,8-Diacetoxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-7-yl benzoate

  • Molecular FormulaC26H34O9
  • Average mass490.543 Da
  • Monoisotopic mass490.220276 Da
  • ChemSpider ID8498745

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2S,5S,6S,7R,8S,9S,12R)-5,8-Diacetoxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-7-yl benzoate [ACD/IUPAC Name]
(1S,2S,5S,6S,7R,8S,9S,12R)-5,8-Diacetoxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-7-yl-benzoat [German] [ACD/IUPAC Name]
2H-3,9a-Methano-1-benzoxepin-4,5,6,9,10-pentol, octahydro-2,2,5a,9-tetramethyl-, 4,6-diacetate 5-benzoate, (3S,4S,5R,5aS,6S,9S,9aS,10R)- [ACD/Index Name]
Benzoate de (1S,2S,5S,6S,7R,8S,9S,12R)-5,8-diacétoxy-2,12-dihydroxy-2,6,10,10-tétraméthyl-11-oxatricyclo[7.2.1.01,6]dodéc-7-yle [French] [ACD/IUPAC Name]
(3S,4S,5R,5aS,6S,9S,9aS,10R)-4,6-bis(acetyloxy)-9,10-dihydroxy-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methano-1-benzoxepin-5-yl benzoate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL467201/
reissantin E

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

Density: 1.3±0.1 g/cm3
Boiling Point: 589.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 191.2±23.6 °C
Index of Refraction: 1.575
Molar Refractivity: 123.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 599.94
ACD/KOC (pH 5.5): 3389.78
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 599.94
ACD/KOC (pH 7.4): 3389.78
Polar Surface Area: 129 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 55.8±5.0 dyne/cm
Molar Volume: 374.0±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-014  (Modified Grain method)
    Subcooled liquid VP: 5.13E-012 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):  2.777
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  322.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-018  atm-m3/mole
   Group Method:   8.68E-025  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.833E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -16.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2403
   Biowin2 (Non-Linear Model)     :   0.7060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8606  (months      )
   Biowin4 (Primary Survey Model) :   3.3377  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8623
   Biowin6 (MITI Non-Linear Model):   0.2207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8889
 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):  6.84E-010 Pa (5.13E-012 mm Hg)
  Log Koa (Koawin est  ): 19.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39E+003 
       Octanol/air (Koa) model:  3.53E+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 =  48.9268 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.623 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    :  204
      Log Koc:  2.310 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.969E-002  L/mol-sec
  Kb Half-Life at pH 8:     115.108  days   
  Kb Half-Life at pH 7:       3.151  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.529 (BCF = 33.79)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.824E+014  hours   (4.093E+013 days)
    Half-Life from Model Lake : 1.072E+016  hours   (4.465E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       1.79e-006       5.25         1000       
   Water     11.3            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.219           1.3e+004     0          
     Persistence Time: 2.63e+003 hr

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