ChemSpider 2D Image | Tetrathiafulvalene | C6H4S4

Tetrathiafulvalene

  • Molecular FormulaC6H4S4
  • Average mass204.356 Da
  • Monoisotopic mass203.919586 Da
  • ChemSpider ID89848

More details:

Featured data source
The Merck Index Online

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

1,3-Dithiole, 2-(1,3-dithiol-2-ylidene)- [ACD/Index Name]
2-(1,3-Dithiol-2-yliden)-1,3-dithiol [German] [ACD/IUPAC Name]
2-(1,3-Dithiol-2-ylidene)-1,3-dithiole [ACD/IUPAC Name]
2-(1,3-Dithiol-2-ylidène)-1,3-dithiole [French] [ACD/IUPAC Name]
250-593-7 [EINECS]
31366-25-3 [RN]
Bis-1,3-dithiole
D-2:2'-Bis(1,3-dithiazole)
HY1EN16W9T
MFCD00005492 [MDL number]
More...

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

1282106 [DBID]
183180_ALDRICH [DBID]
NSC 222862 [DBID]
NSC222862 [DBID]
ZINC00032315 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 229.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.7±3.0 kJ/mol
Flash Point: 120.9±28.9 °C
Index of Refraction: 1.880
Molar Refractivity: 57.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 287.24
ACD/KOC (pH 5.5): 2000.86
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 287.24
ACD/KOC (pH 7.4): 2000.86
Polar Surface Area: 101 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 82.4±3.0 dyne/cm
Molar Volume: 124.9±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000141  (Modified Grain method)
    Subcooled liquid VP: 0.000884 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):  629.8
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2844.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.78E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.019E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -4.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6503
   Biowin2 (Non-Linear Model)     :   0.5267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7476  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1290
   Biowin6 (MITI Non-Linear Model):   0.0370
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5420
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5032
     BioHC Half-Life (days)     :  31.8572

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.118 Pa (0.000884 mm Hg)
  Log Koa (Koawin est  ): 6.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E-005 
       Octanol/air (Koa) model:  8.28E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000918 
       Mackay model           :  0.00203 
       Octanol/air (Koa) model:  6.62E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.6000 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.559 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.525000 E-17 cm3/molecule-sec
      Half-Life =     2.183 Days (at 7E11 mol/cm3)
      Half-Life =     52.389 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1837
      Log Koc:  3.264 

 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 = 0.941 (BCF = 8.721)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  9.78E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      857.2  hours   (35.72 days)
    Half-Life from Model Lake :       9471  hours   (394.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0663          1.09         1000       
   Water     28.8            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 827 hr

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