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

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

  • Molecular FormulaC10H12N4O2S
  • Average mass252.293 Da
  • Monoisotopic mass252.068100 Da
  • ChemSpider ID567754

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

1-(Ethylsulfonyl)-3-phenyl-1H-1,2,4-triazol-5-amin [German] [ACD/IUPAC Name]
1-(Ethylsulfonyl)-3-phenyl-1H-1,2,4-triazol-5-amine [ACD/IUPAC Name]
1-(Éthylsulfonyl)-3-phényl-1H-1,2,4-triazol-5-amine [French] [ACD/IUPAC Name]
1H-1,2,4-Triazol-5-amine, 1-(ethylsulfonyl)-3-phenyl- [ACD/Index Name]
1-(ethanesulfonyl)-3-phenyl-1H-1,2,4-triazol-5-amine
2-(ethanesulfonyl)-5-phenyl-1,2,4-triazol-3-amine
2-Ethanesulfonyl-5-phenyl-2H-[1,2,4]triazol-3-ylamine
2-ethylsulfonyl-5-phenyl-1,2,4-triazol-3-amine
720676-61-9 [RN]
AC1LCNVY
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/42592505 [DBID]
BAS 07161940 [DBID]
MLS000076105 [DBID]
SMR000014243 [DBID]
ZINC00350272 [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: 502.6±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 257.7±25.4 °C
    Index of Refraction: 1.676
    Molar Refractivity: 65.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.24
    ACD/LogD (pH 5.5): 1.23
    ACD/BCF (pH 5.5): 5.04
    ACD/KOC (pH 5.5): 110.80
    ACD/LogD (pH 7.4): 1.23
    ACD/BCF (pH 7.4): 5.04
    ACD/KOC (pH 7.4): 110.80
    Polar Surface Area: 99 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 61.9±7.0 dyne/cm
    Molar Volume: 173.0±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) =  1.06

 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):  2881
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0061e+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 :   7.84E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.215E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -11.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5218
   Biowin2 (Non-Linear Model)     :   0.3359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5287  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3803  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1052
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2457
 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  ): 12.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  0.879 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.404 
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9398 E-12 cm3/molecule-sec
      Half-Life =     0.978 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.733 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    :  1671
      Log Koc:  3.223 

 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 = 0.113 (BCF = 1.297)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  7.84E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.186E+010  hours   (4.942E+008 days)
    Half-Life from Model Lake : 1.294E+011  hours   (5.392E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.91e-006       23.5         1000       
   Water     39.9            900          1000       
   Soil      60              1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


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