ChemSpider 2D Image | 5-(3-Chlorophenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione | C9H8ClN3S

5-(3-Chlorophenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC9H8ClN3S
  • Average mass225.698 Da
  • Monoisotopic mass225.012741 Da
  • ChemSpider ID762588

More details:






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

3H-1,2,4-Triazole-3-thione, 5-(3-chlorophenyl)-2,4-dihydro-4-methyl- [ACD/Index Name]
5-(3-Chlorophenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-(3-Chlorophényl)-4-méthyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
5-(3-Chlorphenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
3-(3-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
3-(3-chlorophenyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazole-5-thione
345972-04-5 [RN]
5-(3-chlorophenyl)-4-methyl-1,2,4-triazole-3-thiol
5-(3-Chloro-phenyl)-4-methyl-2,4-dihydro-[1,2,4]triazole-3-thione
5-(3-chlorophenyl)-4-methyl-4H-[1,2,4]triazole-3-thiol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-105/12232148 [DBID]
BIM-0008740.P001 [DBID]
CBMicro_008842 [DBID]
MFCD01809833 [DBID]
ZINC00441249 [DBID]
ZINC04693865 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 403.6±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 197.9±29.3 °C
Index of Refraction: 1.696
Molar Refractivity: 60.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 8.21
ACD/KOC (pH 5.5): 88.89
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.93
Polar Surface Area: 70 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 48.3±7.0 dyne/cm
Molar Volume: 157.8±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.25E-008  (Modified Grain method)
    Subcooled liquid VP: 3.17E-006 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):  42.67
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.145 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.438E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -5.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6678
   Biowin2 (Non-Linear Model)     :   0.6177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4396  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5622  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2068
   Biowin6 (MITI Non-Linear Model):   0.0561
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5954
 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):  0.000423 Pa (3.17E-006 mm Hg)
  Log Koa (Koawin est  ): 9.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0071 
       Octanol/air (Koa) model:  0.000348 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.204 
       Mackay model           :  0.362 
       Octanol/air (Koa) model:  0.0271 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.2867 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.963 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.283 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  672.3
      Log Koc:  2.828 

 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 = 1.893 (BCF = 78.24)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.177E+004  hours   (907.2 days)
    Half-Life from Model Lake : 2.377E+005  hours   (9902 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.0687          1.93         1000       
   Water     17.1            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  0.912           8.1e+003     0          
     Persistence Time: 1.15e+003 hr




                    

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