ChemSpider 2D Image | 3-Hydroxy-4,5,6,6a-tetrahydrocyclopenta[d][1,2,3]dithiazol-3-ium | C5H8NOS2

3-Hydroxy-4,5,6,6a-tetrahydrocyclopenta[d][1,2,3]dithiazol-3-ium

  • Molecular FormulaC5H8NOS2
  • Average mass162.253 Da
  • Monoisotopic mass162.004181 Da
  • ChemSpider ID8211179

  • Charge - Charge

More details:

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

3-Hydroxy-4,5,6,6a-tetrahydrocyclopenta[d][1,2,3]dithiazol-3-ium [ACD/IUPAC Name]
3-Hydroxy-4,5,6,6a-tetrahydrocyclopenta[d][1,2,3]dithiazol-3-ium [German] [ACD/IUPAC Name]
3-Hydroxy-4,5,6,6a-tétrahydrocyclopenta[d][1,2,3]dithiazol-3-ium [French] [ACD/IUPAC Name]
Cyclopenta[d]-1,2,3-dithiazolium, 4,5,6,6a-tetrahydro-3-hydroxy- [ACD/Index Name]

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

Density:
Boiling Point: 315.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 144.5±23.2 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.19
ACD/KOC (pH 5.5): 288.41
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.19
ACD/KOC (pH 7.4): 288.41
Polar Surface Area: 74 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-010  (Modified Grain method)
    Subcooled liquid VP: 7.86E-009 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):  1e+006
       log Kow used: -1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.352E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.75  (KowWin est)
  Log Kaw used:  -10.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6703
   Biowin2 (Non-Linear Model)     :   0.6693
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8406  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6137  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2918
   Biowin6 (MITI Non-Linear Model):   0.2103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0778
 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):  1.05E-006 Pa (7.86E-009 mm Hg)
  Log Koa (Koawin est  ): 8.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86 
       Octanol/air (Koa) model:  0.000192 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.0151 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.0901 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.541 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  893
      Log Koc:  2.951 

 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: -1.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.339E+009  hours   (5.579E+007 days)
    Half-Life from Model Lake : 1.461E+010  hours   (6.086E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00185         1.08         1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 574 hr

Click to predict properties on the Chemicalize site


Advertisement