ChemSpider 2D Image | (5aS,6S)-5a-Methyl-5,5a,6,7,10,11-hexahydro-4H-[1]benzothieno[4,5-h]isothiochromen-6-ol | C16H18OS2

(5aS,6S)-5a-Methyl-5,5a,6,7,10,11-hexahydro-4H-[1]benzothieno[4,5-h]isothiochromen-6-ol

  • Molecular FormulaC16H18OS2
  • Average mass290.444 Da
  • Monoisotopic mass290.079895 Da
  • ChemSpider ID117482

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(5aS,6S)-5a-Methyl-5,5a,6,7,10,11-hexahydro-4H-[1]benzothieno[4,5-h]isothiochromen-6-ol [ACD/IUPAC Name]
(5aS,6S)-5a-Methyl-5,5a,6,7,10,11-hexahydro-4H-[1]benzothieno[4,5-h]isothiochromen-6-ol [German] [ACD/IUPAC Name]
(5aS,6S)-5a-Méthyl-5,5a,6,7,10,11-hexahydro-4H-[1]benzothiéno[4,5-h]isothiochromén-6-ol [French] [ACD/IUPAC Name]
4H-Thieno(3',2':5,6)naphtho(1,2-c)thiopyran-6-ol, 5,5a,6,7,10,11-hexahydro-5a-methyl-, trans-(±)-
4H-Thieno[3',2':5,6]naphtho[1,2-c]thiopyran-6-ol, 5,5a,6,7,10,11-hexahydro-5a-methyl-, (5aS,6S)- [ACD/Index Name]
78854-35-0 [RN]
AN-3,16-Dtdhete-17
A-Nor-3,16-dithia-D-homo-1,5(10),8,14-estratetraen-17-ol
A-Nor-3,16-dithia-D-homo-1,5(10),8,14-estratetraen-17α-ol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 503.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 258.1±30.1 °C
Index of Refraction: 1.683
Molar Refractivity: 83.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 891.01
ACD/KOC (pH 5.5): 4499.12
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 891.01
ACD/KOC (pH 7.4): 4499.11
Polar Surface Area: 74 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 59.2±5.0 dyne/cm
Molar Volume: 218.8±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-009  (Modified Grain method)
    Subcooled liquid VP: 9.69E-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):  0.5818
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.116 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.003E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -7.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6387
   Biowin2 (Non-Linear Model)     :   0.2416
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4303  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1355
   Biowin6 (MITI Non-Linear Model):   0.0300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2717
 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):  1.29E-005 Pa (9.69E-008 mm Hg)
  Log Koa (Koawin est  ): 12.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.232 
       Octanol/air (Koa) model:  0.384 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.893 
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 322.0159 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.915 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   410.670013 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.018 Min
   Fraction sorbed to airborne particulates (phi): 0.921 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9899
      Log Koc:  3.996 

 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 = 3.249 (BCF = 1775)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.729E+005  hours   (1.97E+004 days)
    Half-Life from Model Lake : 5.159E+006  hours   (2.15E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.00194         0.0618       1000       
   Water     10.5            900          1000       
   Soil      57.6            1.8e+003     1000       
   Sediment  31.9            8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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