ChemSpider 2D Image | (1R,3aR,5aR,6S,8R,8aS,8bS)-1,8b-Dihydroxy-3a,5,5,8-tetramethyldecahydro-1H-cyclopenta[de]isochromen-6-yl acetate | C17H28O5

(1R,3aR,5aR,6S,8R,8aS,8bS)-1,8b-Dihydroxy-3a,5,5,8-tetramethyldecahydro-1H-cyclopenta[de]isochromen-6-yl acetate

  • Molecular FormulaC17H28O5
  • Average mass312.401 Da
  • Monoisotopic mass312.193665 Da
  • ChemSpider ID9004224

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,3aR,5aR,6S,8R,8aS,8bS)-1,8b-Dihydroxy-3a,5,5,8-tetramethyldecahydro-1H-cyclopenta[de]isochromen-6-yl acetate [ACD/IUPAC Name]
(1R,3aR,5aR,6S,8R,8aS,8bS)-1,8b-Dihydroxy-3a,5,5,8-tetramethyldecahydro-1H-cyclopenta[de]isochromen-6-yl-acetat [German] [ACD/IUPAC Name]
8bH-Indeno[1,7-cd]pyran-1,6,8b-triol, decahydro-3a,5,5,8-tetramethyl-, 6-acetate, (1R,3aR,5aR,6S,8R,8aS,8bS)- [ACD/Index Name]
Acétate de (1R,3aR,5aR,6S,8R,8aS,8bS)-1,8b-dihydroxy-3a,5,5,8-tétraméthyldécahydro-1H-cyclopenta[de]isochromén-6-yle [French] [ACD/IUPAC Name]
10-epi-dihydrobotrydial
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL477747/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 416.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.3±6.0 kJ/mol
Flash Point: 143.6±22.2 °C
Index of Refraction: 1.535
Molar Refractivity: 81.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.71
ACD/KOC (pH 5.5): 190.01
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.71
ACD/KOC (pH 7.4): 190.01
Polar Surface Area: 76 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 46.5±5.0 dyne/cm
Molar Volume: 260.7±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.61E-009  (Modified Grain method)
    Subcooled liquid VP: 1.75E-007 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):  170.9
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6656.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-012  atm-m3/mole
   Group Method:   6.89E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.311E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -10.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0326
   Biowin2 (Non-Linear Model)     :   0.0079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1639  (months      )
   Biowin4 (Primary Survey Model) :   3.2854  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6154
   Biowin6 (MITI Non-Linear Model):   0.1426
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6799
 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):  2.33E-005 Pa (1.75E-007 mm Hg)
  Log Koa (Koawin est  ): 12.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.627 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.823 
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.1840 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.472 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.867 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.908 (BCF = 8.095)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.77E+008  hours   (3.654E+007 days)
    Half-Life from Model Lake : 9.567E+009  hours   (3.986E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       5.32e-005       2.94         1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.98e+003 hr

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