ChemSpider 2D Image | 4-Amino-3-mercapto-5-phenyl-4H-1,2,4-triazole | C8H8N4S

4-Amino-3-mercapto-5-phenyl-4H-1,2,4-triazole

  • Molecular FormulaC8H8N4S
  • Average mass192.241 Da
  • Monoisotopic mass192.046967 Da
  • ChemSpider ID644149

More details:

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

22706-11-2 [RN]
3H-1,2,4-Triazole-3-thione, 4-amino-2,4-dihydro-5-phenyl- [ACD/Index Name]
4-Amino-3-mercapto-5-phenyl-4H-1,2,4-triazole
4-Amino-5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-Amino-5-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-Amino-5-phényl-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
MFCD00269264 [MDL number]
[22706-11-2] [RN]
21089-45-2 [RN]
3H-1,2,4-Triazole-3-thione,4-amino-2,4-dihydro-5-phenyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

675008_ALDRICH [DBID]
AIDS038597 [DBID]
AIDS-038597 [DBID]
AN-153/14987002 [DBID]
ZINC00159700 [DBID]
ZINC00163939 [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: 417.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 206.3±24.0 °C
Index of Refraction: 1.762
Molar Refractivity: 53.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.60
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.70
Polar Surface Area: 96 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 61.0±7.0 dyne/cm
Molar Volume: 130.0±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.79E-008  (Modified Grain method)
    Subcooled liquid VP: 3.08E-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):  2547
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12285 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.730E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -8.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7841
   Biowin2 (Non-Linear Model)     :   0.8887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7964  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5753  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1917
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  0.000411 Pa (3.08E-006 mm Hg)
  Log Koa (Koawin est  ): 9.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00731 
       Octanol/air (Koa) model:  0.00178 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.209 
       Mackay model           :  0.369 
       Octanol/air (Koa) model:  0.125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.2958 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.907 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  552.5
      Log Koc:  2.742 

 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 = 0.449 (BCF = 2.811)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.806E+006  hours   (3.252E+005 days)
    Half-Life from Model Lake : 8.515E+007  hours   (3.548E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.00291         3.81         1000       
   Water     29.3            360          1000       
   Soil      70.6            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 648 hr

Click to predict properties on the Chemicalize site


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