ChemSpider 2D Image | (5aR,6R)-5a-Methyl-4,5,5a,6,7,10-hexahydrocyclopenta[h]thieno[2,3-c]thiochromen-6-ol | C15H16OS2

(5aR,6R)-5a-Methyl-4,5,5a,6,7,10-hexahydrocyclopenta[h]thieno[2,3-c]thiochromen-6-ol

  • Molecular FormulaC15H16OS2
  • Average mass276.417 Da
  • Monoisotopic mass276.064270 Da
  • ChemSpider ID169883

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(5aR,6R)-5a-Methyl-4,5,5a,6,7,10-hexahydrocyclopenta[h]thieno[2,3-c]thiochromen-6-ol [ACD/IUPAC Name]
(5aR,6R)-5a-Methyl-4,5,5a,6,7,10-hexahydrocyclopenta[h]thieno[2,3-c]thiochromen-6-ol [German] [ACD/IUPAC Name]
(5aR,6R)-5a-Méthyl-4,5,5a,6,7,10-hexahydrocyclopenta[h]thiéno[2,3-c]thiochromén-6-ol [French] [ACD/IUPAC Name]
Indeno[4,5-b]thieno[3,2-d]thiopyran-6-ol, 4,5,5a,6,7,10-hexahydro-5a-methyl-, (5aR,6R)- [ACD/Index Name]
77255-07-3 [RN]
A-NOR-3,7-BISTHIAESTRA-1,5(10),8,14-TETRAEN-17(E)-OL
Cyclopenta(h)thieno(2,3-c)(1)benzothiopyran-6-ol, 4,5,5a,6,7,10-hexahydro-5a-methyl-, cis-(±)-
Nbte-teo

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

Density: 1.4±0.1 g/cm3
Boiling Point: 510.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 262.4±30.1 °C
Index of Refraction: 1.701
Molar Refractivity: 78.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 494.18
ACD/KOC (pH 5.5): 2950.44
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 494.18
ACD/KOC (pH 7.4): 2950.44
Polar Surface Area: 74 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 61.3±5.0 dyne/cm
Molar Volume: 202.5±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.39E-009  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  13.84
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.777 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.205E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -7.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5908
   Biowin2 (Non-Linear Model)     :   0.1792
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5362  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4249  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1575
   Biowin6 (MITI Non-Linear Model):   0.0353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0373
 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):  3.04E-005 Pa (2.28E-007 mm Hg)
  Log Koa (Koawin est  ): 10.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0987 
       Octanol/air (Koa) model:  0.0154 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.781 
       Mackay model           :  0.888 
       Octanol/air (Koa) model:  0.552 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 312.4571 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.647 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): 0.834 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3569
      Log Koc:  3.552 

 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 = 2.081 (BCF = 120.4)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.122E+005  hours   (2.551E+004 days)
    Half-Life from Model Lake : 6.679E+006  hours   (2.783E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.00268         0.0619       1000       
   Water     17.7            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  1.66            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

Click to predict properties on the Chemicalize site


Advertisement