ChemSpider 2D Image | 4-[(Z)-(2,6-Dichlorobenzylidene)amino]-5-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione | C10H8Cl2N4S

4-[(Z)-(2,6-Dichlorobenzylidene)amino]-5-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC10H8Cl2N4S
  • Average mass287.168 Da
  • Monoisotopic mass285.984680 Da
  • ChemSpider ID4541372

  • Double-bond stereo - Double-bond stereo

More details:

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

3H-1,2,4-Triazole-3-thione, 4-[[(1Z)-(2,6-dichlorophenyl)methylene]amino]-2,4-dihydro-5-methyl- [ACD/Index Name]
4-[(Z)-(2,6-Dichlorbenzyliden)amino]-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-[(Z)-(2,6-Dichlorobenzylidene)amino]-5-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-[(Z)-(2,6-Dichlorobenzylidène)amino]-5-méthyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]

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

ZINC00144959 [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: 381.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 184.8±30.7 °C
Index of Refraction: 1.704
Molar Refractivity: 73.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 65.94
ACD/KOC (pH 5.5): 697.75
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 63.90
ACD/KOC (pH 7.4): 676.22
Polar Surface Area: 72 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 188.0±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-009  (Modified Grain method)
    Subcooled liquid VP: 2.17E-007 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):  2.685
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.855E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -5.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2460
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1514  (months      )
   Biowin4 (Primary Survey Model) :   3.1027  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1145
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3012
 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):  2.89E-005 Pa (2.17E-007 mm Hg)
  Log Koa (Koawin est  ): 10.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  0.0029 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.789 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  0.189 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.2684 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.937 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5033
      Log Koc:  3.702 

 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 = 2.667 (BCF = 464.7)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.046E+004  hours   (852.4 days)
    Half-Life from Model Lake : 2.233E+005  hours   (9305 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.0769          3.87         1000       
   Water     11.4            1.44e+003    1000       
   Soil      80.3            2.88e+003    1000       
   Sediment  8.28            1.3e+004     0          
     Persistence Time: 1.95e+003 hr

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