ChemSpider 2D Image | (3S,3aS,5aS,12aR,12bS)-8-Hydroxy-3a-methyl-1,2,3,3a,4,5,5a,12,12a,12b-decahydrobenzo[fg]cyclopenta[a]anthracen-3-yl acetate | C23H26O3

(3S,3aS,5aS,12aR,12bS)-8-Hydroxy-3a-methyl-1,2,3,3a,4,5,5a,12,12a,12b-decahydrobenzo[fg]cyclopenta[a]anthracen-3-yl acetate

  • Molecular FormulaC23H26O3
  • Average mass350.451 Da
  • Monoisotopic mass350.188202 Da
  • ChemSpider ID170263
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(3S,3aS,5aS,12aR,12bS)-8-Hydroxy-3a-methyl-1,2,3,3a,4,5,5a,12,12a,12b-decahydrobenzo[fg]cyclopenta[a]anthracen-3-yl acetate [ACD/IUPAC Name]
(3S,3aS,5aS,12aR,12bS)-8-Hydroxy-3a-methyl-1,2,3,3a,4,5,5a,12,12a,12b-decahydrobenzo[fg]cyclopenta[a]anthracen-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (3S,3aS,5aS,12aR,12bS)-8-hydroxy-3a-méthyl-1,2,3,3a,4,5,5a,12,12a,12b-décahydrobenzo[fg]cyclopenta[a]anthracén-3-yle [French] [ACD/IUPAC Name]
Benzo[fg]cyclopent[a]anthracene-3,8-diol, 1,2,3,3a,4,5,5a,12,12a,12b-decahydro-3a-methyl-, 3-acetate, (3S,3aS,5aS,12aR,12bS)- [ACD/Index Name]
77732-98-0 [RN]
Benz(4,5,6)estra-1(10),2,4-triene-3,17-diol, 17-acetate, (17β)-
BENZO(D,E)ESTRA-1,3,5(10)-TRIENE-3,17 SS-DIOL 17-ACETATE
Benzo(d,e)estra-1,3,5(10)-triene-3,17β-diol 17-acetate
BETDA

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

Density: 1.2±0.1 g/cm3
Boiling Point: 518.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 210.6±22.9 °C
Index of Refraction: 1.640
Molar Refractivity: 101.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 5.40
ACD/BCF (pH 5.5): 7426.61
ACD/KOC (pH 5.5): 20525.69
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 7402.76
ACD/KOC (pH 7.4): 20459.77
Polar Surface Area: 47 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 54.8±5.0 dyne/cm
Molar Volume: 282.3±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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.71E-010  (Modified Grain method)
    Subcooled liquid VP: 3.55E-008 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):  0.02809
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.045726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-010  atm-m3/mole
   Group Method:   2.23E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.374E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -8.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7961
   Biowin2 (Non-Linear Model)     :   0.9207
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2595  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3203  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2378
   Biowin6 (MITI Non-Linear Model):   0.0510
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4467
 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):  4.73E-006 Pa (3.55E-008 mm Hg)
  Log Koa (Koawin est  ): 13.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.634 
       Octanol/air (Koa) model:  14.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.9941 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.996E+005
      Log Koc:  5.954 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.548E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.020  days   
  Kb Half-Life at pH 7:       2.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.638 (BCF = 4341)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.915E+008  hours   (2.048E+007 days)
    Half-Life from Model Lake : 5.362E+009  hours   (2.234E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.71  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       0.000344        1.18         1000       
   Water     4.8             900          1000       
   Soil      56.2            1.8e+003     1000       
   Sediment  39              8.1e+003     0          
     Persistence Time: 2.9e+003 hr




                    

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