ChemSpider 2D Image | 3323 | C8H6S4

3323

  • Molecular FormulaC8H6S4
  • Average mass230.393 Da
  • Monoisotopic mass229.935226 Da
  • ChemSpider ID21832

More details:






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

2,2'-Disulfandiyldithiophen [German] [ACD/IUPAC Name]
2,2'-Disulfanediyldithiophene [ACD/IUPAC Name]
2,2'-Disulfanediyldithiophène [French] [ACD/IUPAC Name]
2,2'-Dithiobis(thiophene)
2-Thienyl disulfide
3323
6911-51-9 [RN]
Dithienyl disulfide
JO1987000
MFCD00066333 [MDL number]
More...

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

Z2G7KBC8VY [DBID]
BRN 0147395 [DBID]
FEMA No. 3323 [DBID]
PubChem Substance ID 24891849 [DBID]
UNII:Z2G7KBC8VY [DBID]
UNII-Z2G7KBC8VY [DBID]
W332305_ALDRICH [DBID]
ZINC00313139 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Yellow to green crystals; rubbery odour Food and Agriculture Organization of the United Nations 2-Thienyl disulfide
    • Safety:

      22-36/37/38 Alfa Aesar L11809
      26-36/37 Alfa Aesar L11809
      H302-H315-H319-H335 Alfa Aesar L11809
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L11809
      Warning Alfa Aesar L11809
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar L11809
      Xn Abblis Chemicals AB1005976
  • Gas Chromatography
    • Retention Index (Kovats):

      1871 (estimated with error: 46) NIST Spectra mainlib_136774
    • Retention Index (Linear):

      1871 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 5 min; CAS no: 6911519; Active phase: DB-5; Phase thickness: 1 um; Data type: Linear RI; Authors: Madruga, M.S.; Mottram, D.S., The effect of pH on the formation of volatile compounds produced by heating a model system containing 5'-imp and cysteine, J. Braz. Chem. Soc., 9(3), 1998, 261-271.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 325.2±17.0 °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: 150.5±20.9 °C
Index of Refraction: 1.737
Molar Refractivity: 63.8±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 899.54
ACD/KOC (pH 5.5): 4529.89
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 899.54
ACD/KOC (pH 7.4): 4529.89
Polar Surface Area: 107 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 65.8±5.0 dyne/cm
Molar Volume: 158.7±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000142 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):  12.9
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9955 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.371E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -3.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6379
   Biowin2 (Non-Linear Model)     :   0.4347
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6901  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5154  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0761
   Biowin6 (MITI Non-Linear Model):   0.0322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3952
     BioHC Half-Life (days)     :  24.8412

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0189 Pa (0.000142 mm Hg)
  Log Koa (Koawin est  ): 7.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000158 
       Octanol/air (Koa) model:  3.74E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00569 
       Mackay model           :  0.0125 
       Octanol/air (Koa) model:  0.000299 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 347.8805 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.137 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0091 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6123
      Log Koc:  3.787 

 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 = 2.339 (BCF = 218.4)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      63.69  hours   (2.654 days)
    Half-Life from Model Lake :      822.1  hours   (34.25 days)

 Removal In Wastewater Treatment:
    Total removal:              28.31  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.44  percent
    Total to Air:                0.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0353          0.738        1000       
   Water     16.3            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  3.42            8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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