ChemSpider 2D Image | 5-Amino-3-(4-chlorophenyl)-N-methyl-1H-1,2,4-triazole-1-carbothioamide | C10H10ClN5S

5-Amino-3-(4-chlorophenyl)-N-methyl-1H-1,2,4-triazole-1-carbothioamide

  • Molecular FormulaC10H10ClN5S
  • Average mass267.738 Da
  • Monoisotopic mass267.034546 Da
  • ChemSpider ID2333755

More details:






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

1H-1,2,4-Triazole-1-carbothioamide, 5-amino-3-(4-chlorophenyl)-N-methyl- [ACD/Index Name]
5-Amino-3-(4-chlorophenyl)-N-methyl-1H-1,2,4-triazole-1-carbothioamide [ACD/IUPAC Name]
5-Amino-3-(4-chlorophényl)-N-méthyl-1H-1,2,4-triazole-1-carbothioamide [French] [ACD/IUPAC Name]
5-Amino-3-(4-chlorphenyl)-N-methyl-1H-1,2,4-triazol-1-carbothioamid [German] [ACD/IUPAC Name]
168893-29-6 [RN]
1H-1,2,4-Triazole-1-carbothioamide, 5-amino-3-(4-chlorophenyl)-N-methy l-
1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE,5-AMINO-3-(4-CHLOROPHENYL)-N-METHYL-
5-Amino-3-(4-chloro-phenyl)-[1,2,4]triazole-1-carbothioic acid methylamide
5-AMINO-3-(4-CHLOROPHENYL)-N-METHYL-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE
GCC-AP0341

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

Density: 1.5±0.1 g/cm3
Boiling Point: 473.4±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 240.1±29.3 °C
Index of Refraction: 1.734
Molar Refractivity: 70.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 12.17
ACD/KOC (pH 5.5): 208.19
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.14
ACD/KOC (pH 7.4): 207.68
Polar Surface Area: 101 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 56.8±7.0 dyne/cm
Molar Volume: 175.4±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-008  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  3167
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5507e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.49E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.693E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -11.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4141
   Biowin2 (Non-Linear Model)     :   0.1167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2117  (months      )
   Biowin4 (Primary Survey Model) :   3.3932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0760
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8732
 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):  0.000185 Pa (1.39E-006 mm Hg)
  Log Koa (Koawin est  ): 13.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  7.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.369 
       Mackay model           :  0.564 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.3538 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.964 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.467 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  863.2
      Log Koc:  2.936 

 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 = 0.907 (BCF = 8.066)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  9.49E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.009E+010  hours   (4.206E+008 days)
    Half-Life from Model Lake : 1.101E+011  hours   (4.589E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       1.16e-006       3.93         1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.98e+003 hr




                    

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