ChemSpider 2D Image | 3,3-DITHIODIPYRIDINE | C10H8N2S2

3,3-DITHIODIPYRIDINE

  • Molecular FormulaC10H8N2S2
  • Average mass220.314 Da
  • Monoisotopic mass220.012894 Da
  • ChemSpider ID164180

More details:

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

24367-50-8 [RN]
3,3'-Disulfandiyldipyridin [German] [ACD/IUPAC Name]
3,3'-Disulfanediyldipyridine [ACD/IUPAC Name]
3,3'-Disulfanediyldipyridine [French] [ACD/IUPAC Name]
3,3'-Dithiobispyridine
3,3'-Dithiodipyridine
3,3-DITHIODIPYRIDINE
Pyridine, 3,3'-dithiobis- [ACD/Index Name]
[24367-50-8] [RN]
1,2-Di(pyridin-3-yl)disulfane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0R643J1XSD [DBID]
UNII:0R643J1XSD [DBID]
UNII-0R643J1XSD [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 356.1±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 57.8±3.0 kJ/mol
    Flash Point: 169.2±20.9 °C
    Index of Refraction: 1.694
    Molar Refractivity: 63.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): 2.52
    ACD/BCF (pH 5.5): 48.55
    ACD/KOC (pH 5.5): 559.13
    ACD/LogD (pH 7.4): 2.53
    ACD/BCF (pH 7.4): 48.97
    ACD/KOC (pH 7.4): 563.95
    Polar Surface Area: 76 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 68.7±5.0 dyne/cm
    Molar Volume: 164.4±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000147 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):  771.3
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  424.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.30E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.028E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -8.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3335
   Biowin2 (Non-Linear Model)     :   0.0324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2840  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4924  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0555
   Biowin6 (MITI Non-Linear Model):   0.0220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3548
 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):  0.0196 Pa (0.000147 mm Hg)
  Log Koa (Koawin est  ): 10.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000153 
       Octanol/air (Koa) model:  0.00615 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0055 
       Mackay model           :  0.0121 
       Octanol/air (Koa) model:  0.33 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.7708 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.559 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0088 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  828.8
      Log Koc:  2.918 

 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 = 0.786 (BCF = 6.108)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  8.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.047E+007  hours   (4.363E+005 days)
    Half-Life from Model Lake : 1.142E+008  hours   (4.759E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.000812        1.12         1000       
   Water     24.4            900          1000       
   Soil      75.5            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.37e+003 hr

    Click to predict properties on the Chemicalize site


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