ChemSpider 2D Image | 3-[(2,6-Dichlorobenzyl)sulfanyl]-4-methyl-5-(3-nitrophenyl)-4H-1,2,4-triazole | C16H12Cl2N4O2S

3-[(2,6-Dichlorobenzyl)sulfanyl]-4-methyl-5-(3-nitrophenyl)-4H-1,2,4-triazole

  • Molecular FormulaC16H12Cl2N4O2S
  • Average mass395.263 Da
  • Monoisotopic mass394.005798 Da
  • ChemSpider ID1093807

More details:

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

3-[(2,6-Dichlorbenzyl)sulfanyl]-4-methyl-5-(3-nitrophenyl)-4H-1,2,4-triazol [German] [ACD/IUPAC Name]
3-[(2,6-Dichlorobenzyl)sulfanyl]-4-methyl-5-(3-nitrophenyl)-4H-1,2,4-triazole [ACD/IUPAC Name]
3-[(2,6-Dichlorobenzyl)sulfanyl]-4-méthyl-5-(3-nitrophényl)-4H-1,2,4-triazole [French] [ACD/IUPAC Name]
3-{[(2,6-dichlorophenyl)methyl]sulfanyl}-4-methyl-5-(3-nitrophenyl)-1,2,4-triazole
3-{[(2,6-dichlorophenyl)methyl]sulfanyl}-4-methyl-5-(3-nitrophenyl)-4H-1,2,4-triazole
4H-1,2,4-Triazole, 3-[[(2,6-dichlorophenyl)methyl]thio]-4-methyl-5-(3-nitrophenyl)- [ACD/Index Name]
3-(2,6-Dichloro-benzylsulfanyl)-4-methyl-5-(3-nitro-phenyl)-4H-[1,2,4]triazole
3-[(2,6-dichlorobenzyl)thio]-4-methyl-5-(3-nitrophenyl)-4H-1,2,4-triazole
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-5-(3-nitrophenyl)-1,2,4-triazole
694497-20-6 [RN]

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

ZINC01129298 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 590.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.1±3.0 kJ/mol
    Flash Point: 310.8±32.9 °C
    Index of Refraction: 1.698
    Molar Refractivity: 101.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.76
    ACD/LogD (pH 5.5): 5.24
    ACD/BCF (pH 5.5): 5635.13
    ACD/KOC (pH 5.5): 16845.66
    ACD/LogD (pH 7.4): 5.24
    ACD/BCF (pH 7.4): 5635.19
    ACD/KOC (pH 7.4): 16845.83
    Polar Surface Area: 102 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 58.7±7.0 dyne/cm
    Molar Volume: 262.4±7.0 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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.68E-011  (Modified Grain method)
    Subcooled liquid VP: 8.54E-009 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):  0.02647
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.07007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.313E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -9.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1105
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7429  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8384  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6368
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9374
 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):  1.14E-006 Pa (8.54E-009 mm Hg)
  Log Koa (Koawin est  ): 14.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63 
       Octanol/air (Koa) model:  152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9927 E-12 cm3/molecule-sec
      Half-Life =     1.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.273 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.27E+006
      Log Koc:  6.356 

 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 = 3.540 (BCF = 3467)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.094E+007  hours   (3.789E+006 days)
    Half-Life from Model Lake : 9.921E+008  hours   (4.134E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       0.0023          28.5         1000       
   Water     1.96            4.32e+003    1000       
   Soil      70.4            8.64e+003    1000       
   Sediment  27.6            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

    Click to predict properties on the Chemicalize site


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