ChemSpider 2D Image | 1H-1,2,4-triazole, 5,5'-[1,3-phenylenebis(methylenethio)]bis[3-methyl- | C14H16N6S2

1H-1,2,4-triazole, 5,5'-[1,3-phenylenebis(methylenethio)]bis[3-methyl-

  • Molecular FormulaC14H16N6S2
  • Average mass332.447 Da
  • Monoisotopic mass332.087799 Da
  • ChemSpider ID632640

More details:

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

1H-1,2,4-Triazole, 3,3'-[1,3-phenylenebis(methylenethio)]bis[5-methyl- [ACD/Index Name]
1H-1,2,4-triazole, 5,5'-[1,3-phenylenebis(methylenethio)]bis[3-methyl-
3,3'-[1,3-Phenylenbis(methylensulfandiyl)]bis(5-methyl-1H-1,2,4-triazol) [German] [ACD/IUPAC Name]
3,3'-[1,3-Phenylenebis(methylenesulfanediyl)]bis(5-methyl-1H-1,2,4-triazole) [ACD/IUPAC Name]
3,3'-[1,3-Phénylènebis(méthylènesulfanediyl)]bis(5-méthyl-1H-1,2,4-triazole) [French] [ACD/IUPAC Name]
5,5'-[1,3-Phenylenebis(methylenesulfanediyl)]bis(3-methyl-1H-1,2,4-triazole)
1,3-bis(((3-methyl-1H-1,2,4-triazol-5-yl)thio)methyl)benzene
1H-1,2,4-Triazole, 3-methyl-5-[[[3-[[(3-methyl-1H-1,2,4-triazol-5-yl)thio]methyl]phenyl]methyl]thio]-
3-methyl-5-({3-[(3-methyl(1H-1,2,4-triazol-5-ylthio))methyl]phenyl}methylthio)-1H-1,2,4-triazole
3-methyl-5-{[(3-{[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}phenyl)methyl]sulfanyl}-1H-1,2,4-triazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00130970 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 648.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 346.0±34.3 °C
Index of Refraction: 1.697
Molar Refractivity: 89.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.41
ACD/KOC (pH 5.5): 559.06
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.26
ACD/KOC (pH 7.4): 557.38
Polar Surface Area: 134 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 89.0±5.0 dyne/cm
Molar Volume: 233.1±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.8E-011  (Modified Grain method)
    Subcooled liquid VP: 1.07E-008 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):  12.52
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.576 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.075E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -12.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6986
   Biowin2 (Non-Linear Model)     :   0.3641
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3148  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2310  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2725
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3039
 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):  1.43E-006 Pa (1.07E-008 mm Hg)
  Log Koa (Koawin est  ): 16.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1 
       Octanol/air (Koa) model:  3.92E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0817 E-12 cm3/molecule-sec
      Half-Life =     0.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.739 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.022E+006
      Log Koc:  6.306 

 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 = 1.825 (BCF = 66.76)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.656E+011  hours   (1.523E+010 days)
    Half-Life from Model Lake : 3.988E+012  hours   (1.662E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       2.66e-006       9.48         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.519           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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