ChemSpider 2D Image | 3-(Benzylsulfanyl)-5-phenyl-4H-1,2,4-triazol-4-amine | C15H14N4S

3-(Benzylsulfanyl)-5-phenyl-4H-1,2,4-triazol-4-amine

  • Molecular FormulaC15H14N4S
  • Average mass282.363 Da
  • Monoisotopic mass282.093903 Da
  • ChemSpider ID641548

More details:

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

3-(Benzylsulfanyl)-5-phenyl-4H-1,2,4-triazol-4-amin [German] [ACD/IUPAC Name]
3-(Benzylsulfanyl)-5-phenyl-4H-1,2,4-triazol-4-amine [ACD/IUPAC Name]
3-(Benzylsulfanyl)-5-phényl-4H-1,2,4-triazol-4-amine [French] [ACD/IUPAC Name]
4H-1,2,4-Triazol-4-amine, 3-phenyl-5-[(phenylmethyl)thio]- [ACD/Index Name]
3-(benzylthio)-5-phenyl-4H-1,2,4-triazol-4-amine
3-benzylsulfanyl-5-phenyl-1,2,4-triazol-4-amine
5-phenyl-3-(phenylmethylthio)-1,2,4-triazole-4-ylamine
98307-63-2 [RN]
MFCD03343009 [MDL number]

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

ZINC00149757 [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: 520.0±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 268.3±28.2 °C
    Index of Refraction: 1.687
    Molar Refractivity: 83.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 107.76
    ACD/KOC (pH 5.5): 991.80
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 107.78
    ACD/KOC (pH 7.4): 991.95
    Polar Surface Area: 82 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 55.0±7.0 dyne/cm
    Molar Volume: 220.1±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.4E-009  (Modified Grain method)
    Subcooled liquid VP: 3.13E-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):  48.34
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.150E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -10.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8693
   Biowin2 (Non-Linear Model)     :   0.9307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6192  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4501  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1014
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3108
 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):  4.17E-005 Pa (3.13E-007 mm Hg)
  Log Koa (Koawin est  ): 13.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0719 
       Octanol/air (Koa) model:  13.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.722 
       Mackay model           :  0.852 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6176 E-12 cm3/molecule-sec
      Half-Life =     0.685 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.218 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.787 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.2E+005
      Log Koc:  5.857 

 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 = 1.560 (BCF = 36.34)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.624E+009  hours   (1.093E+008 days)
    Half-Life from Model Lake : 2.862E+010  hours   (1.193E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       1.34e-005       16.4         1000       
   Water     13.1            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.261           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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