ChemSpider 2D Image | 4H-Pyran-4-thione | C5H4OS

4H-Pyran-4-thione

  • Molecular FormulaC5H4OS
  • Average mass112.150 Da
  • Monoisotopic mass111.998283 Da
  • ChemSpider ID120630

More details:






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

4H-Pyran-4-thion [German] [ACD/IUPAC Name]
4H-Pyran-4-thione [ACD/Index Name] [ACD/IUPAC Name]
4H-Pyrane-4-thione [French] [ACD/IUPAC Name]
1120-93-0 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 160.0±50.0 °C at 760 mmHg
Vapour Pressure: 3.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.0±3.0 kJ/mol
Flash Point: 50.6±30.1 °C
Index of Refraction: 1.620
Molar Refractivity: 31.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.17
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.24
ACD/KOC (pH 5.5): 40.59
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.24
ACD/KOC (pH 7.4): 40.59
Polar Surface Area: 41 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 90.6±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0584  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.517e+004
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3037e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.681E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -0.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3468
   Biowin2 (Non-Linear Model)     :   0.1178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9427  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6762  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4047
   Biowin6 (MITI Non-Linear Model):   0.3307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2847
 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):  7.41 Pa (0.0556 mm Hg)
  Log Koa (Koawin est  ): 1.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05E-007 
       Octanol/air (Koa) model:  2.95E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.46E-005 
       Mackay model           :  3.24E-005 
       Octanol/air (Koa) model:  2.36E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.8000 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.138 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): 2.35E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.158
      Log Koc:  0.064 

 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: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  0.0199 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.112  hours
    Half-Life from Model Lake :      100.9  hours   (4.205 days)

 Removal In Wastewater Treatment:
    Total removal:              88.58  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.45  percent
    Total to Air:               88.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.77            2.21         1000       
   Water     92.6            360          1000       
   Soil      3.4             720          1000       
   Sediment  0.185           3.24e+003    0          
     Persistence Time: 66.9 hr




                    

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