ChemSpider 2D Image | 3-(4-Methylphenyl)-1-(methylsulfonyl)-1H-1,2,4-triazol-5-amine | C10H12N4O2S

3-(4-Methylphenyl)-1-(methylsulfonyl)-1H-1,2,4-triazol-5-amine

  • Molecular FormulaC10H12N4O2S
  • Average mass252.293 Da
  • Monoisotopic mass252.068100 Da
  • ChemSpider ID723623

More details:

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

1H-1,2,4-Triazol-5-amine, 3-(4-methylphenyl)-1-(methylsulfonyl)- [ACD/Index Name]
3-(4-Methylphenyl)-1-(methylsulfonyl)-1H-1,2,4-triazol-5-amin [German] [ACD/IUPAC Name]
3-(4-Methylphenyl)-1-(methylsulfonyl)-1H-1,2,4-triazol-5-amine [ACD/IUPAC Name]
3-(4-Méthylphényl)-1-(méthylsulfonyl)-1H-1,2,4-triazol-5-amine [French] [ACD/IUPAC Name]
2-Methanesulfonyl-5-p-tolyl-2H-[1,2,4]triazol-3-ylamine
3-(4-methylphenyl)-1-(methylsulfonyl)-1H-1,2,4-triazol-5-ylamine
5-(4-methylphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine
694458-12-3 [RN]
ZORRIYZQHRBZQT-UHFFFAOYSA-N

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

AE-848/42278431 [DBID]
BAS 06344308 [DBID]
MLS000099461 [DBID]
SMR000074063 [DBID]
ZINC00350060 [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: 501.0±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 256.8±28.2 °C
    Index of Refraction: 1.678
    Molar Refractivity: 64.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.17
    ACD/LogD (pH 5.5): 1.04
    ACD/BCF (pH 5.5): 3.67
    ACD/KOC (pH 5.5): 88.24
    ACD/LogD (pH 7.4): 1.04
    ACD/BCF (pH 7.4): 3.67
    ACD/KOC (pH 7.4): 88.24
    Polar Surface Area: 99 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 59.3±7.0 dyne/cm
    Molar Volume: 172.2±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-008  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  2579
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1695e+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 :   6.51E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.591E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -11.575  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4484
   Biowin2 (Non-Linear Model)     :   0.1297
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4318  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3068  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1214
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2748
 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):  0.00016 Pa (1.2E-006 mm Hg)
  Log Koa (Koawin est  ): 12.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  1.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.404 
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4492 E-12 cm3/molecule-sec
      Half-Life =     1.963 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1362
      Log Koc:  3.134 

 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 = 0.156 (BCF = 1.433)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.51E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.429E+010  hours   (5.952E+008 days)
    Half-Life from Model Lake : 1.558E+011  hours   (6.493E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.57e-006       47.1         1000       
   Water     39.3            900          1000       
   Soil      60.6            1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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