ChemSpider 2D Image | (3bS,5aS,6S,8aS,8bS)-5a-Methyl-4,5,5a,6,7,8,8a,8b,9,10-decahydro-3bH-cyclopenta[5,6]naphtho[2,1-b]thiophene-6-ol | C16H22OS

(3bS,5aS,6S,8aS,8bS)-5a-Methyl-4,5,5a,6,7,8,8a,8b,9,10-decahydro-3bH-cyclopenta[5,6]naphtho[2,1-b]thiophene-6-ol

  • Molecular FormulaC16H22OS
  • Average mass262.410 Da
  • Monoisotopic mass262.139130 Da
  • ChemSpider ID166681

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3bS,5aS,6S,8aS,8bS)-5a-Methyl-4,5,5a,6,7,8,8a,8b,9,10-decahydro-3bH-cyclopenta[5,6]naphtho[2,1-b]thiophen-6-ol [German] [ACD/IUPAC Name]
(3bS,5aS,6S,8aS,8bS)-5a-Methyl-4,5,5a,6,7,8,8a,8b,9,10-decahydro-3bH-cyclopenta[5,6]naphtho[2,1-b]thiophene-6-ol [ACD/IUPAC Name]
(3bS,5aS,6S,8aS,8bS)-5a-Méthyl-4,5,5a,6,7,8,8a,8b,9,10-décahydro-3bH-cyclopenta[5,6]naphto[2,1-b]thiophène-6-ol [French] [ACD/IUPAC Name]
4H-Cyclopenta[5,6]naphtho[2,1-b]thiophene-6-ol, 3b,5,5a,6,7,8,8a,8b,9,10-decahydro-5a-methyl-, (3bS,5aS,6S,8aS,8bS)- [ACD/Index Name]
(3Bs,5aS,6S,8aS,8bS)-5a-methyl-3b,4,5,6,7,8,8a,8b,9,10-decahydroindeno[5,4-e][1]benzothiol-6-ol
71995-93-2 [RN]
A-Nor-3-thiaestra-1,5(10)-dien-17-ol, (17β)-(±)-
A-Nor-3-thiaestra-1,5(10)-dien-17β-ol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 394.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 192.3±27.9 °C
Index of Refraction: 1.595
Molar Refractivity: 76.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 874.83
ACD/KOC (pH 5.5): 4440.47
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 874.83
ACD/KOC (pH 7.4): 4440.47
Polar Surface Area: 48 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 223.7±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-007  (Modified Grain method)
    Subcooled liquid VP: 1.77E-006 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):  4.796
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2378 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.001E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -5.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7068
   Biowin2 (Non-Linear Model)     :   0.4579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4174  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3081  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2476
   Biowin6 (MITI Non-Linear Model):   0.0791
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3207
 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):  0.000236 Pa (1.77E-006 mm Hg)
  Log Koa (Koawin est  ): 9.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0127 
       Octanol/air (Koa) model:  0.00055 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.315 
       Mackay model           :  0.504 
       Octanol/air (Koa) model:  0.0421 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.4796 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.409 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5367
      Log Koc:  3.730 

 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 = 2.567 (BCF = 369.3)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4993  hours   (208.1 days)
    Half-Life from Model Lake : 5.461E+004  hours   (2275 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.165           5.09         1000       
   Water     15.3            900          1000       
   Soil      78.2            1.8e+003     1000       
   Sediment  6.33            8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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