ChemSpider 2D Image | MFCD00010859 | C6H12S3

MFCD00010859

  • Molecular FormulaC6H12S3
  • Average mass180.355 Da
  • Monoisotopic mass180.010117 Da
  • ChemSpider ID331656

More details:

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

1,4,7-TRITHIACYCLONONANE
1,4,7-Trithionan [German] [ACD/IUPAC Name]
1,4,7-Trithionane [ACD/Index Name] [ACD/IUPAC Name]
1,4,7-Trithionane [French] [ACD/Index Name] [ACD/IUPAC Name]
1616445 [Beilstein]
6573-11-1 [RN]
MFCD00010859
Triethylene trisulfide
[6573-11-1] [RN]
[9]aneS3
More...

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

01.11.6573 [DBID]
300802_ALDRICH [DBID]
93423_FLUKA [DBID]
AIDS140029 [DBID]
AIDS-140029 [DBID]
CHEBI:37418 [DBID]
NCI60_017715 [DBID]
NSC 650798 [DBID]
NSC650798 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A crown thioether that is cyclononane in which the carbon atoms at positions 1, 4 and 7 are replaced by sulfur atoms. It is a tridentate thioether ligand that is used to synthesise complexes with a wi de variety of transition metal ions. ChEBI CHEBI:37418

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

Density: 1.1±0.1 g/cm3
Boiling Point: 308.6±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 149.3±19.4 °C
Index of Refraction: 1.574
Molar Refractivity: 52.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 78.63
ACD/KOC (pH 5.5): 791.53
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 78.63
ACD/KOC (pH 7.4): 791.53
Polar Surface Area: 76 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 158.1±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0049  (Modified Grain method)
    Subcooled liquid VP: 0.0121 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):  1158
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1669.2 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:   2.87E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.004E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -5.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.506
      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)    :   0.2940
   Biowin6 (MITI Non-Linear Model):   0.2207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1160
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.8024
     BioHC Half-Life (days)     :  63.4421

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.61 Pa (0.0121 mm Hg)
  Log Koa (Koawin est  ): 7.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-006 
       Octanol/air (Koa) model:  7.87E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.72E-005 
       Mackay model           :  0.000149 
       Octanol/air (Koa) model:  0.000629 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.8648 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.180 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1038
      Log Koc:  3.016 

 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 = 0.811 (BCF = 6.469)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.74E+005  hours   (1.141E+004 days)
    Half-Life from Model Lake : 2.989E+006  hours   (1.245E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.0496          4.36         1000       
   Water     24.2            360          1000       
   Soil      75.7            720          1000       
   Sediment  0.0817          3.24e+003    0          
     Persistence Time: 658 hr

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