ChemSpider 2D Image | 5-Methyl-2-[4-(toluene-4-sulfonyl)-phenyl]-2H-pyrazol-3-ylamine | C17H17N3O2S

5-Methyl-2-[4-(toluene-4-sulfonyl)-phenyl]-2H-pyrazol-3-ylamine

  • Molecular FormulaC17H17N3O2S
  • Average mass327.401 Da
  • Monoisotopic mass327.104156 Da
  • ChemSpider ID1800294

More details:






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

1H-Pyrazol-5-amine, 3-methyl-1-[4-[(4-methylphenyl)sulfonyl]phenyl]- [ACD/Index Name]
3-Methyl-1-{4-[(4-methylphenyl)sulfonyl]phenyl}-1H-pyrazol-5-amin [German] [ACD/IUPAC Name]
3-Methyl-1-{4-[(4-methylphenyl)sulfonyl]phenyl}-1H-pyrazol-5-amine [ACD/IUPAC Name]
3-Méthyl-1-{4-[(4-méthylphényl)sulfonyl]phényl}-1H-pyrazol-5-amine [French] [ACD/IUPAC Name]
5-Methyl-2-[4-(toluene-4-sulfonyl)-phenyl]-2H-pyrazol-3-ylamine
3-methyl-1-[4-(4-methylbenzenesulfonyl)phenyl]-1H-pyrazol-5-amine
5-methyl-2-[4-(4-methylbenzenesulfonyl)phenyl]pyrazol-3-amine
5-methyl-2-[4-(4-methylphenyl)sulfonylphenyl]pyrazol-3-amine
882231-88-1 [RN]
MFCD03972106 [MDL number]

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

Enamine_005283 [DBID]
ZINC03295376 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 546.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 284.1±30.1 °C
Index of Refraction: 1.648
Molar Refractivity: 91.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 53.19
ACD/KOC (pH 5.5): 597.70
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.39
ACD/KOC (pH 7.4): 599.97
Polar Surface Area: 86 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 251.6±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-010  (Modified Grain method)
    Subcooled liquid VP: 1.94E-008 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):  49.55
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.268 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.582E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -13.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4673
   Biowin2 (Non-Linear Model)     :   0.0837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1910  (months      )
   Biowin4 (Primary Survey Model) :   3.1299  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2627
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0441
 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):  2.59E-006 Pa (1.94E-008 mm Hg)
  Log Koa (Koawin est  ): 16.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16 
       Octanol/air (Koa) model:  9.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4670
      Log Koc:  3.669 

 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 = 1.313 (BCF = 20.56)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.968E+012  hours   (1.653E+011 days)
    Half-Life from Model Lake : 4.328E+013  hours   (1.804E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       9.76e-008       1.28         1000       
   Water     13.5            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  0.143           1.3e+004     0          
     Persistence Time: 2.45e+003 hr




                    

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