ChemSpider 2D Image | Tetrahydro-2H-pyran-2-thione | C5H8OS

Tetrahydro-2H-pyran-2-thione

  • Molecular FormulaC5H8OS
  • Average mass116.181 Da
  • Monoisotopic mass116.029587 Da
  • ChemSpider ID9655246

More details:

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

2H-Pyran-2-thione, tetrahydro- [ACD/Index Name]
Tetrahydro-2H-pyran-2-thion [German] [ACD/IUPAC Name]
Tetrahydro-2H-pyran-2-thione [ACD/IUPAC Name]
Tétrahydro-2H-pyrane-2-thione [French] [ACD/IUPAC Name]
72037-37-7 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 145.0±23.0 °C at 760 mmHg
Vapour Pressure: 6.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.6±3.0 kJ/mol
Flash Point: 41.5±22.6 °C
Index of Refraction: 1.528
Molar Refractivity: 32.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.64
ACD/KOC (pH 5.5): 104.39
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 4.64
ACD/KOC (pH 7.4): 104.39
Polar Surface Area: 41 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 43.9±5.0 dyne/cm
Molar Volume: 103.9±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0751  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.207e+004
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9795 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.17E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.512E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -2.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6922
   Biowin2 (Non-Linear Model)     :   0.7956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9424  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4454
   Biowin6 (MITI Non-Linear Model):   0.5294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3560
 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):  9.45 Pa (0.0709 mm Hg)
  Log Koa (Koawin est  ): 3.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17E-007 
       Octanol/air (Koa) model:  1.03E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.15E-005 
       Mackay model           :  2.54E-005 
       Octanol/air (Koa) model:  8.24E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4626 E-12 cm3/molecule-sec
      Half-Life =     0.650 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.797 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.84E-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 = 0.142 (BCF = 1.386)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.17E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.901  hours
    Half-Life from Model Lake :      198.4  hours   (8.266 days)

 Removal In Wastewater Treatment:
    Total removal:               5.47  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                3.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.47            15.6         1000       
   Water     44.4            360          1000       
   Soil      52              720          1000       
   Sediment  0.0907          3.24e+003    0          
     Persistence Time: 271 hr

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