ChemSpider 2D Image | Thiane 1-oxide | C5H10OS

Thiane 1-oxide

  • Molecular FormulaC5H10OS
  • Average mass118.197 Da
  • Monoisotopic mass118.045235 Da
  • ChemSpider ID466027

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

1-Oxyde de tétrahydro-2H-thiopyrane [French] [ACD/IUPAC Name]
2H-Thiopyran, tetrahydro-, 1-oxide [ACD/Index Name]
Tetrahydro-2H-thiopyran 1-oxide [ACD/IUPAC Name]
Tetrahydro-2H-thiopyran-1-oxid [German] [ACD/IUPAC Name]
Thiane 1-oxide
[4988-34-5] [RN]
1??-THIAN-1-ONE
1??-THIAN-1-ONE|1??-THIAN-1-ONE
4988-34-5 [RN]
MFCD01452056 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00281247 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 277.0±7.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.5±3.0 kJ/mol
    Flash Point: 121.4±18.2 °C
    Index of Refraction: 1.535
    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: -0.40
    ACD/LogD (pH 5.5): 0.39
    ACD/BCF (pH 5.5): 1.17
    ACD/KOC (pH 5.5): 39.01
    ACD/LogD (pH 7.4): 0.39
    ACD/BCF (pH 7.4): 1.17
    ACD/KOC (pH 7.4): 39.01
    Polar Surface Area: 36 Å2
    Polarizability: 12.7±0.5 10-24cm3
    Surface Tension: 49.9±5.0 dyne/cm
    Molar Volume: 102.9±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) =  0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.265  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.758e+004
       log Kow used: 0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.423e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.312E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.14  (KowWin est)
  Log Kaw used:  -5.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6913
   Biowin2 (Non-Linear Model)     :   0.7909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9380  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6772  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4591
   Biowin6 (MITI Non-Linear Model):   0.5735
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2360
 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):  32.5 Pa (0.244 mm Hg)
  Log Koa (Koawin est  ): 5.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E-008 
       Octanol/air (Koa) model:  1.62E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.33E-006 
       Mackay model           :  7.38E-006 
       Octanol/air (Koa) model:  1.3E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.1607 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.35E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.74
      Log Koc:  1.528 

 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: 0.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.246E+004  hours   (519.1 days)
    Half-Life from Model Lake :  1.36E+005  hours   (5666 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.321           3.12         1000       
   Water     44.9            360          1000       
   Soil      54.7            720          1000       
   Sediment  0.0832          3.24e+003    0          
     Persistence Time: 387 hr

    Click to predict properties on the Chemicalize site


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