ChemSpider 2D Image | Trithioacetaldehyde | C6H12S3

Trithioacetaldehyde

  • Molecular FormulaC6H12S3
  • Average mass180.355 Da
  • Monoisotopic mass180.010117 Da
  • ChemSpider ID16728

More details:






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

1,3,5-Trithiane, 2,4,6-trimethyl- [ACD/Index Name]
2,4,6-Trimethyl-1,3,5-trithian [German] [ACD/IUPAC Name]
2,4,6-Trimethyl-1,3,5-trithiane [ACD/IUPAC Name]
2,4,6-Triméthyl-1,3,5-trithiane [French] [ACD/IUPAC Name]
2,4,6-Trimethyl-s-trithiane
2765-04-0 [RN]
Trithioacetaldehyde
(2A,4A,6A)-2,4,6-TRIMETHYL-1,3,5-TRITHIANE
(2α,4α,6α)-2,4,6-trimethyl-1,3,5-trithiane
1,3, 5-Trimethyl-s-trithiane
More...

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

NSC227897 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1326 (estimated with error: 46) NIST Spectra mainlib_7505, replib_249051, replib_210082
      1356 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 2765040; Active phase: Apiezon M; Carrier gas: He or N2; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Garbuzov, V.G.; Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas chromatographic retention indices for sulphur(II)-containing organic substances, J. Anal. Chem. USSR (Engl. Transl.), 40(4), 1985, 576-586, In original 709-720.) 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: 247.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.5±3.0 kJ/mol
Flash Point: 102.6±18.8 °C
Index of Refraction: 1.549
Molar Refractivity: 52.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 188.17
ACD/KOC (pH 5.5): 1478.17
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 188.17
ACD/KOC (pH 7.4): 1478.17
Polar Surface Area: 76 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 164.9±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00579  (Modified Grain method)
    MP  (exp database):  101 deg C
    BP  (exp database):  246.5 deg C
    Subcooled liquid VP: 0.0318 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):  16.6
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  455.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.95E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.277E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -5.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6617
   Biowin2 (Non-Linear Model)     :   0.6101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8006  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5875  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2142
   Biowin6 (MITI Non-Linear Model):   0.0469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7157
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0608
     BioHC Half-Life (days)     :  11.5018

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.24 Pa (0.0318 mm Hg)
  Log Koa (Koawin est  ): 9.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08E-007 
       Octanol/air (Koa) model:  0.00114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.56E-005 
       Mackay model           :  5.66E-005 
       Octanol/air (Koa) model:  0.0834 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 359.6907 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.410 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.11E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  703
      Log Koc:  2.847 

 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 = 2.473 (BCF = 297.1)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.95E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.131E+004  hours   (471.4 days)
    Half-Life from Model Lake : 1.235E+005  hours   (5148 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.067           0.714        1000       
   Water     23.1            360          1000       
   Soil      73              720          1000       
   Sediment  3.83            3.24e+003    0          
     Persistence Time: 489 hr




                    

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