ChemSpider 2D Image | MFCD00966964 | C12H12N2S2

MFCD00966964

  • Molecular FormulaC12H12N2S2
  • Average mass248.367 Da
  • Monoisotopic mass248.044189 Da
  • ChemSpider ID172690

More details:






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

1020-71-9 [RN]
4-(((4-Pyridinylmethyl)dithio)methyl)pyridine
4-({[(PYRIDIN-4-YL)METHYL]DISULFANYL}METHYL)PYRIDINE
4,4'-(Disulfandiyldimethylen)dipyridin [German] [ACD/IUPAC Name]
4,4'-(Disulfanediyldiméthylène)dipyridine [French] [ACD/IUPAC Name]
4,4'-(DITHIODIMETHYLENE)DIPYRIDINE
4,4'-[Disulfanediylbis(methylene)]dipyridine [ACD/IUPAC Name]
4-{[(4-pyridinylmethyl)disulfanyl]methyl}pyridine
Bis(4-pyridinylmethyl) disulfide
Bis(4-pyridylmethyl) disulfide
More...

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

AIDS125963 [DBID]
AIDS-125963 [DBID]
NCGC00013972 [DBID]
NCI60_042068 [DBID]
NCIStruc1_000841 [DBID]
NCIStruc2_000390 [DBID]
NSC 92988 [DBID]
NSC92988 [DBID]
NSC-92988 [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: 422.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 209.3±27.3 °C
Index of Refraction: 1.656
Molar Refractivity: 72.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 44.61
ACD/KOC (pH 5.5): 426.87
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 92.91
ACD/KOC (pH 7.4): 889.05
Polar Surface Area: 76 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 197.3±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-006  (Modified Grain method)
    Subcooled liquid VP: 4.11E-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):  1571
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.348 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.322E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -9.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3202
   Biowin2 (Non-Linear Model)     :   0.0220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2220  (months      )
   Biowin4 (Primary Survey Model) :   3.4519  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1394
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3401
 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):  0.00548 Pa (4.11E-005 mm Hg)
  Log Koa (Koawin est  ): 12.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000547 
       Octanol/air (Koa) model:  0.361 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0194 
       Mackay model           :  0.042 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.4092 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.532 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2819
      Log Koc:  3.450 

 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 = 1.542 (BCF = 34.85)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.835E+007  hours   (2.848E+006 days)
    Half-Life from Model Lake : 7.456E+008  hours   (3.107E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       7.12e-005       1.06         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.227           1.3e+004     0          
     Persistence Time: 2.63e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement