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ChemSpider 2D Image | 1-Thiacyclohexan-4-one | C5H8OS

1-Thiacyclohexan-4-one

  • Molecular FormulaC5H8OS
  • Average mass116.181 Da
  • Monoisotopic mass116.029587 Da
  • ChemSpider ID59560

More details:






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

1-Thiacyclohexan-4-one
2,3,5,6-Tetrahydro-4-thiopyranone
4H-Thiopyran-4-one, tetrahydro- [ACD/Index Name]
4-Oxotetrahydrothiopyran
Tetrahydro-4H-thiopyran-4-on [German] [ACD/IUPAC Name]
Tetrahydro-4H-thiopyran-4-one [ACD/IUPAC Name]
Tétrahydro-4H-thiopyrane-4-one [French] [ACD/IUPAC Name]
Tetrahydro-4-thiopyrone
tetrahydrothiopyran-4-one
Tetrahydro-thiopyran-4-one
More...

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

155160_ALDRICH [DBID]
MFCD00006660 [DBID]
NSC 41599 [DBID]
NSC41599 [DBID]
ZINC01716966 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      brown powder Novochemy [NC-06873]
    • Safety:

      20/21/36/37/39 Novochemy [NC-06873]
      26 Alfa Aesar A15872
      36 Alfa Aesar A15872
      36/37/38 Novochemy [NC-06873]
      GHS07; GHS09 Novochemy [NC-06873]
      H319 Alfa Aesar A15872
      H332; H403 Novochemy [NC-06873]
      IRRITANT Matrix Scientific 037625
      Irritant SynQuest 69511, 6H66-1-Y7
      P280-P264-P305+P351+P338-P337+P313 Alfa Aesar A15872
      P309+P311; P211; P242 Novochemy [NC-06873]
      Warning Alfa Aesar A15872
      Warning Novochemy [NC-06873]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A15872
      Xn Novochemy [NC-06873]
  • Gas Chromatography
    • Retention Index (Kovats):

      1032 (estimated with error: 89) NIST Spectra mainlib_231209
    • Retention Index (Normal Alkane):

      1017 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 250 C; Start time: 5 min; CAS no: 1072726; Active phase: SPB-1; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Frerot, E.; Velluz, A.; Bagnoud, A.; Delort, E., Analysis of the volatile constituents of cooked petai beans (Parkia speciosa) using high-resolution GC/TOF-MS, Flav. Fragr. J., 23, 2008, 434-440.) NIST Spectra nist ri
    • Retention Index (Linear):

      1011 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 220 C; End time: 10 min; CAS no: 1072726; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhang, Y.; Ho, C.-T., Formation of meatlike aroma compounds from thermal reaction of inosine 5'-monophosphate with cysteine and glutathione, J. Agric. Food Chem., 39, 1991, 1145-1148.) NIST Spectra nist ri
      1017 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 220 C; End time: 10 min; CAS no: 1072726; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhang, Y.; Ho, C.-T., Comparison of the volatile compounds formed from the thermal reaction of glucose with cysteine and glutathione, J. Agric. Food Chem., 39, 1991, 760-763.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 218.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 105.5±11.1 °C
Index of Refraction: 1.524
Molar Refractivity: 31.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.10
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.89
ACD/KOC (pH 5.5): 54.89
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.89
ACD/KOC (pH 7.4): 54.89
Polar Surface Area: 42 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 102.4±3.0 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) =  0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.537  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.587e+004
       log Kow used: 0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88799 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-007  atm-m3/mole
   Group Method:   2.23E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.246E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -4.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6991
   Biowin2 (Non-Linear Model)     :   0.7122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9200  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6579  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5632
   Biowin6 (MITI Non-Linear Model):   0.7214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0359
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  65.2 Pa (0.489 mm Hg)
  Log Koa (Koawin est  ): 5.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.6E-008 
       Octanol/air (Koa) model:  3.3E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.66E-006 
       Mackay model           :  3.68E-006 
       Octanol/air (Koa) model:  2.64E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.2478 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.130 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.67E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.15
      Log Koc:  1.180 

 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: 0.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.83E+004  hours   (1179 days)
    Half-Life from Model Lake : 3.088E+005  hours   (1.287E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.274           4.26         1000       
   Water     42.3            360          1000       
   Soil      57.3            720          1000       
   Sediment  0.0787          3.24e+003    0          
     Persistence Time: 442 hr




                    

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