InChI=1/S6/c1-2-4-6-5-3-1

Inherent Properties, Identifiers and References

ChemSpider ID:	123119
Empirical Formula:	S₆
Molecular Weight:	192.39
Nominal Mass:	192 Da
Average Mass:	192.39 Da
Monoisotopic Mass:	191.83242 Da

Systematic Name:

hexathiane

SMILES:

S1SSSSS1 Copy

InChI:

InChI=1/S6/c1-2-4-6-5-3-1 Copy

InChIKey:

FEXCMMPRRBSCRG-UHFFFAOYAQ

Std. InChI:

InChI=1S/S6/c1-2-4-6-5-3-1 Copy

Std. InChIKey:

FEXCMMPRRBSCRG-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	2.80	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.8	ACD/LogD (pH 7.4):	2.8
ACD/BCF (pH 5.5):	78.68	ACD/BCF (pH 7.4):	78.68
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	151.8 Å²
Index of Refraction:	1.924	Molar Refractivity:	48.97 cm³
Molar Volume:	103.3 cm³	Polarizability:	19.41 10^-24cm³
Surface Tension:	108.1 dyne/cm	Density:	1.862 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-014  (Modified Grain method)
    Subcooled liquid VP: 7.33E-012 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):  3.049e+004
       log Kow used: 0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86649 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.004E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  1.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -0.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6560
   Biowin2 (Non-Linear Model)     :   0.5689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7741  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5702  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1399
   Biowin6 (MITI Non-Linear Model):   0.0462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.0498
     BioHC Half-Life (days)     : 112.1393

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.77E-010 Pa (7.33E-012 mm Hg)
  Log Koa (Koawin est  ): -0.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E+003 
       Octanol/air (Koa) model:  3.08E-014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  2.47E-012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 900.0000 E-12 cm3/molecule-sec
      Half-Life =     0.012 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.557 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  165.5
      Log Koc:  2.219 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.23 (estimated)

 Volatilization from Water:
    Henry LC:  0.331 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.418  hours
    Half-Life from Model Lake :      131.8  hours   (5.49 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.22  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.26  percent
    Total to Air:               98.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.534           0.285        1000       
   Water     98.1            360          1000       
   Soil      1.22            720          1000       
   Sediment  0.182           3.24e+003    0          
     Persistence Time: 62.9 hr

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