ChemSpider 2D Image | 1,3,5-Trithiane | C3H6S3

1,3,5-Trithiane

  • Molecular FormulaC3H6S3
  • Average mass138.275 Da
  • Monoisotopic mass137.963165 Da
  • ChemSpider ID8907

More details:






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

1,3,5-Trithian [German] [ACD/IUPAC Name]
1,3,5-Trithiane [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
1,3,5-Trithiane [French] [ACD/Index Name] [ACD/IUPAC Name]
[291-21-4]
1,3,5-trithiacyclohexane
1,3,5-トリチアン [Japanese]
2,4,6-Trimethyl-1,3,5-trithiane [ACD/IUPAC Name]
206-029-7 [EINECS]
291-21-4 [RN]
291-29-4 [RN]
More...

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

93410_FLUKA [DBID]
AI3-09774 [DBID]
AIDS018206 [DBID]
AIDS-018206 [DBID]
BRN 0079834 [DBID]
NSC 1937 [DBID]
NSC1937 [DBID]
T88404_ALDRICH [DBID]
ZINC03860808 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1143 (estimated with error: 46) NIST Spectra mainlib_236249, replib_3607, replib_118499
    • Retention Index (Normal Alkane):

      1271 (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: 291214; 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):

      1259 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 280 C; End time: 50 min; CAS no: 291214; Active phase: OV-1; Carrier gas: H2; Data type: Linear RI; Authors: Chen, C.-C.; Ho, C.-T., Identification of sulfurous compounds of shiitake mushroom (Lentinus edodes Sing.), J. Agric. Food Chem., 34, 1986, 830-833.) NIST Spectra nist ri
      1271 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; Start time: 5 min; CAS no: 291214; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Ames, J.M.; Guy, R.C.E.; Kipping, G.J., Effect of pH and temperature on the formation of volatile compounds in cysteine/reducing sugar/starch mixtures during extrusion cooking, J. Agric. Food Chem., 49, 2001, 1885-1894.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 230.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 104.4±18.8 °C
Index of Refraction: 1.651
Molar Refractivity: 38.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.47
ACD/KOC (pH 5.5): 280.60
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.47
ACD/KOC (pH 7.4): 280.60
Polar Surface Area: 76 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 104.9±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00204  (Modified Grain method)
    MP  (exp database):  220 deg C
    Subcooled liquid VP: 0.247 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  302.7
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12578 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.226E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -5.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6817
   Biowin2 (Non-Linear Model)     :   0.7399
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8936  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3600
   Biowin6 (MITI Non-Linear Model):   0.3195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4760
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5361
     BioHC Half-Life (days)     :  34.3611

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  32.9 Pa (0.247 mm Hg)
  Log Koa (Koawin est  ): 8.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E-008 
       Octanol/air (Koa) model:  0.00015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.29E-006 
       Mackay model           :  7.29E-006 
       Octanol/air (Koa) model:  0.0119 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.5737 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.29E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  165.5
      Log Koc:  2.219 

 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 = 1.508 (BCF = 32.23)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.318E+004  hours   (965.9 days)
    Half-Life from Model Lake :  2.53E+005  hours   (1.054E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.117           1.46         1000       
   Water     23.9            360          1000       
   Soil      75.7            720          1000       
   Sediment  0.315           3.24e+003    0          
     Persistence Time: 501 hr




                    

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