ChemSpider 2D Image | 4-Amino-5-[4-(diethylamino)phenyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione | C12H17N5S

4-Amino-5-[4-(diethylamino)phenyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC12H17N5S
  • Average mass263.362 Da
  • Monoisotopic mass263.120453 Da
  • ChemSpider ID1838708

More details:

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

3H-1,2,4-Triazole-3-thione, 4-amino-5-[4-(diethylamino)phenyl]-2,4-dihydro- [ACD/Index Name]
4-Amino-5-[4-(diethylamino)phenyl]-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-Amino-5-[4-(diethylamino)phenyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-Amino-5-[4-(diéthylamino)phényl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-amino-5-[4-(diethylamino)phenyl]-4H-1,2,4-triazole-3-thiol
851207-76-6 [RN]
MFCD06375922 [MDL number]
MFCD07364331

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

ZINC03346432 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 396.3±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 193.5±28.4 °C
Index of Refraction: 1.666
Molar Refractivity: 75.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 3.99
ACD/KOC (pH 5.5): 80.41
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.60
ACD/KOC (pH 7.4): 133.04
Polar Surface Area: 89 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 48.4±7.0 dyne/cm
Molar Volume: 203.5±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-009  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  108.3
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3804.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.088E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -9.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4169
   Biowin2 (Non-Linear Model)     :   0.0496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3624  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1798  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3966
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7277
 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):  1.53E-005 Pa (1.15E-007 mm Hg)
  Log Koa (Koawin est  ): 12.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.196 
       Octanol/air (Koa) model:  0.923 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.876 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.5236 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.021 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.908 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  960.9
      Log Koc:  2.983 

 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 = 1.342 (BCF = 21.98)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.265E+008  hours   (1.36E+007 days)
    Half-Life from Model Lake : 3.562E+009  hours   (1.484E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.000262        1            1000       
   Water     14.8            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.161           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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