ChemSpider 2D Image | Tetrahydro-2H-pyran-4-thiol | C5H10OS


  • Molecular FormulaC5H10OS
  • Average mass118.197 Da
  • Monoisotopic mass118.045235 Da
  • ChemSpider ID13275315

More details:

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

203246-71-3 [RN]
2H-Pyran-4-thiol, tetrahydro- [ACD/Index Name]
MFCD12088024 [MDL number]
Tetrahydro-2H-pyran-4-thiol [ACD/IUPAC Name]
Tetrahydro-2H-pyran-4-thiol [German] [ACD/IUPAC Name]
Tétrahydro-2H-pyrane-4-thiol [French] [ACD/IUPAC Name]
tert-butyl 3-ethylpiperazine-1-carboxylate;N-Boc-3-Ethylpiperazine

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 174.8±33.0 °C at 760 mmHg
    Vapour Pressure: 1.6±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.4±3.0 kJ/mol
    Flash Point: 59.5±25.4 °C
    Index of Refraction: 1.488
    Molar Refractivity: 32.7±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.80
    ACD/LogD (pH 5.5): 1.44
    ACD/BCF (pH 5.5): 7.27
    ACD/KOC (pH 5.5): 144.02
    ACD/LogD (pH 7.4): 1.44
    ACD/BCF (pH 7.4): 7.26
    ACD/KOC (pH 7.4): 143.84
    Polar Surface Area: 48 Å2
    Polarizability: 13.0±0.5 10-24cm3
    Surface Tension: 32.8±5.0 dyne/cm
    Molar Volume: 113.7±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) =  1.30
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  168.47  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -35.96  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.68  (Mean VP of Antoine & Grain methods)
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  7935
           log Kow used: 1.30 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  22770 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.97E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.293E-005 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.30  (KowWin est)
      Log Kaw used:  -3.790  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.090
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3439
       Biowin2 (Non-Linear Model)     :   0.1092
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9293  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6675  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4533
       Biowin6 (MITI Non-Linear Model):   0.4559
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1382
     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):  204 Pa (1.53 mm Hg)
      Log Koa (Koawin est  ): 5.090
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.47E-008 
           Octanol/air (Koa) model:  3.02E-008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  5.31E-007 
           Mackay model           :  1.18E-006 
           Octanol/air (Koa) model:  2.42E-006 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  77.4505 E-12 cm3/molecule-sec
          Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.657 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 8.54E-007 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  14.58
          Log Koc:  1.164 
     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 = 0.300 (BCF = 1.993)
           log Kow used: 1.30 (estimated)
     Volatilization from Water:
        Henry LC:  3.97E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      161.4  hours   (6.727 days)
        Half-Life from Model Lake :       1852  hours   (77.18 days)
     Removal In Wastewater Treatment:
        Total removal:               2.15  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.83  percent
        Total to Air:                0.22  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.463           3.31         1000       
       Water     41.2            360          1000       
       Soil      58.2            720          1000       
       Sediment  0.0897          3.24e+003    0          
         Persistence Time: 360 hr

    Click to predict properties on the Chemicalize site