ChemSpider 2D Image | bis(2-pyridylthio)methane | C11H10N2S2

bis(2-pyridylthio)methane

  • Molecular FormulaC11H10N2S2
  • Average mass234.340 Da
  • Monoisotopic mass234.028534 Da
  • ChemSpider ID13222939

More details:

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

2,2'-(Methylendisulfandiyl)dipyridin [German] [ACD/IUPAC Name]
2,2'-(Methylenedisulfanediyl)dipyridine [ACD/IUPAC Name]
2,2'-(Méthylènedisulfanediyl)dipyridine [French] [ACD/IUPAC Name]
bis(2-pyridylthio)methane
Pyridine, 2,2'-[methylenebis(thio)]bis- [ACD/Index Name]
2-(2-pyridylsulfanylmethylsulfanyl)pyridine
2-(2-pyridylthiomethylthio)pyridine
2-(pyridin-2-ylsulfanylmethylsulfanyl)pyridine
2,2'-(methanediyldisulfanediyl)dipyridine
2-{[(PYRIDIN-2-YLSULFANYL)METHYL]SULFANYL}PYRIDINE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 411.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.8±3.0 kJ/mol
    Flash Point: 202.8±23.2 °C
    Index of Refraction: 1.672
    Molar Refractivity: 67.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 2.69
    ACD/BCF (pH 5.5): 65.15
    ACD/KOC (pH 5.5): 691.58
    ACD/LogD (pH 7.4): 2.69
    ACD/BCF (pH 7.4): 65.23
    ACD/KOC (pH 7.4): 692.49
    Polar Surface Area: 76 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 65.1±5.0 dyne/cm
    Molar Volume: 180.8±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.13E-006  (Modified Grain method)
    Subcooled liquid VP: 7.78E-005 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):  98.54
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  247.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.68E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.544E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -7.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3268
   Biowin2 (Non-Linear Model)     :   0.0267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2530  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0632
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3808
 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):  0.0104 Pa (7.78E-005 mm Hg)
  Log Koa (Koawin est  ): 10.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000289 
       Octanol/air (Koa) model:  0.00537 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0103 
       Mackay model           :  0.0226 
       Octanol/air (Koa) model:  0.301 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.5953 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1529
      Log Koc:  3.184 

 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 = 1.524 (BCF = 33.4)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.033E+006  hours   (4.302E+004 days)
    Half-Life from Model Lake : 1.126E+007  hours   (4.694E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.00657         4.17         1000       
   Water     13.5            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.242           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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