ChemSpider 2D Image | (4S,4aR,8aR)-2,4-Diphenyl-4,4a,5,6,7,8-hexahydro-8aH-thiochromene-8a-thiol | C21H22S2

(4S,4aR,8aR)-2,4-Diphenyl-4,4a,5,6,7,8-hexahydro-8aH-thiochromene-8a-thiol

  • Molecular FormulaC21H22S2
  • Average mass338.529 Da
  • Monoisotopic mass338.116302 Da
  • ChemSpider ID10044198

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4S,4aR,8aR)-2,4-Diphenyl-4,4a,5,6,7,8-hexahydro-8aH-thiochromen-8a-thiol [German] [ACD/IUPAC Name]
(4S,4aR,8aR)-2,4-Diphenyl-4,4a,5,6,7,8-hexahydro-8aH-thiochromene-8a-thiol [ACD/IUPAC Name]
(4S,4aR,8aR)-2,4-Diphényl-4,4a,5,6,7,8-hexahydro-8aH-thiochromène-8a-thiol [French] [ACD/IUPAC Name]
8aH-1-Benzothiopyran-8a-thiol, 4,4a,5,6,7,8-hexahydro-2,4-diphenyl-, (4S,4aR,8aR)- [ACD/Index Name]

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

ZINC03893921 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 509.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 261.9±30.1 °C
Index of Refraction: 1.662
Molar Refractivity: 104.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.56
ACD/LogD (pH 5.5): 6.82
ACD/BCF (pH 5.5): 89577.91
ACD/KOC (pH 5.5): 121994.41
ACD/LogD (pH 7.4): 6.81
ACD/BCF (pH 7.4): 88166.27
ACD/KOC (pH 7.4): 120071.95
Polar Surface Area: 64 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 282.8±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) =  7.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-008  (Modified Grain method)
    Subcooled liquid VP: 5.99E-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):  0.001778
       log Kow used: 7.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00064916 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.459E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.74  (KowWin est)
  Log Kaw used:  -4.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7133
   Biowin2 (Non-Linear Model)     :   0.6578
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2081  (months      )
   Biowin4 (Primary Survey Model) :   3.1471  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0574
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6116
 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):  7.99E-005 Pa (5.99E-007 mm Hg)
  Log Koa (Koawin est  ): 12.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0376 
       Octanol/air (Koa) model:  0.929 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.576 
       Mackay model           :  0.75 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.2076 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.922 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.663 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.088E+006
      Log Koc:  6.611 

 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 = 3.794 (BCF = 6225)
       log Kow used: 7.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3036  hours   (126.5 days)
    Half-Life from Model Lake : 3.328E+004  hours   (1387 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00944         0.963        1000       
   Water     1.42            1.44e+003    1000       
   Soil      30.3            2.88e+003    1000       
   Sediment  68.3            1.3e+004     0          
     Persistence Time: 4.7e+003 hr

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