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ChemSpider 2D Image | 4,5-Tetramethylene-1,3-dithiol-2-thione | C7H8S3

4,5-Tetramethylene-1,3-dithiol-2-thione

  • Molecular FormulaC7H8S3
  • Average mass188.333 Da
  • Monoisotopic mass187.978806 Da
  • ChemSpider ID120296

More details:

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

1,3-Benzodithiole-2-thione, 4,5,6,7-tetrahydro- [ACD/Index Name]
4,5,6,7-Tetrahydro-1,3-benzodithiol-2-thion [German] [ACD/IUPAC Name]
4,5,6,7-Tetrahydro-1,3-benzodithiole-2-thione [ACD/IUPAC Name]
4,5,6,7-Tétrahydro-1,3-benzodithiole-2-thione [French] [ACD/IUPAC Name]
4,5-Tetramethylene-1,3-dithiol-2-thione
14085-34-8 [RN]
4,5,6,7-Tetrahydro-benzo[1,2]dithiole-3-thione
698-42-0 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 325.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 150.8±23.2 °C
Index of Refraction: 1.725
Molar Refractivity: 53.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 139.86
ACD/KOC (pH 5.5): 1195.35
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 139.86
ACD/KOC (pH 7.4): 1195.35
Polar Surface Area: 83 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 67.8±5.0 dyne/cm
Molar Volume: 133.4±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00032 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):  3080
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3255.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.854E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -2.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6579
   Biowin2 (Non-Linear Model)     :   0.5829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7830  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5760  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2308
   Biowin6 (MITI Non-Linear Model):   0.1229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3560
 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):  0.0427 Pa (0.00032 mm Hg)
  Log Koa (Koawin est  ): 4.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03E-005 
       Octanol/air (Koa) model:  4.93E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00253 
       Mackay model           :  0.00559 
       Octanol/air (Koa) model:  3.95E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.5237 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.083 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00406 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.71
      Log Koc:  1.890 

 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 = 0.392 (BCF = 2.467)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      26.51  hours   (1.105 days)
    Half-Life from Model Lake :      404.2  hours   (16.84 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                1.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.258           1.37         1000       
   Water     40.3            360          1000       
   Soil      59.4            720          1000       
   Sediment  0.092           3.24e+003    0          
     Persistence Time: 324 hr

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