ChemSpider 2D Image | MFCD00154301 | C5H4S2

MFCD00154301

  • Molecular FormulaC5H4S2
  • Average mass128.215 Da
  • Monoisotopic mass127.975441 Da
  • ChemSpider ID120631

More details:

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

1120-94-1 [RN]
4H-Thiopyran-4-thion [German] [ACD/IUPAC Name]
4H-Thiopyran-4-thione [ACD/Index Name] [ACD/IUPAC Name]
4H-Thiopyrane-4-thione [French] [ACD/IUPAC Name]
MFCD00154301

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

Density: 1.3±0.1 g/cm3
Boiling Point: 179.5±43.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.9±3.0 kJ/mol
Flash Point: 62.4±28.2 °C
Index of Refraction: 1.702
Molar Refractivity: 38.1±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.79
ACD/KOC (pH 5.5): 215.69
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.79
ACD/KOC (pH 7.4): 215.69
Polar Surface Area: 57 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 98.4±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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0101  (Modified Grain method)
    Subcooled liquid VP: 0.0146 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):  8104
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8302.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.102E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -0.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6865
   Biowin2 (Non-Linear Model)     :   0.7664
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9158  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6628  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3555
   Biowin6 (MITI Non-Linear Model):   0.2570
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5420
 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):  1.95 Pa (0.0146 mm Hg)
  Log Koa (Koawin est  ): 2.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E-006 
       Octanol/air (Koa) model:  3.23E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.57E-005 
       Mackay model           :  0.000123 
       Octanol/air (Koa) model:  2.58E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.5000 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.121 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 8.95E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.28
      Log Koc:  1.328 

 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 = 0.257 (BCF = 1.809)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.00323 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.361  hours
    Half-Life from Model Lake :      109.8  hours   (4.574 days)

 Removal In Wastewater Treatment:
    Total removal:              56.77  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     0.96  percent
    Total to Air:               55.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.08            2.18         1000       
   Water     81.7            360          1000       
   Soil      15              720          1000       
   Sediment  0.174           3.24e+003    0          
     Persistence Time: 79.1 hr

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