ChemSpider 2D Image | 1-Methyl-N-[4-(methylsulfamoyl)phenyl]-1H-pyrazole-4-carboxamide | C12H14N4O3S

1-Methyl-N-[4-(methylsulfamoyl)phenyl]-1H-pyrazole-4-carboxamide

  • Molecular FormulaC12H14N4O3S
  • Average mass294.330 Da
  • Monoisotopic mass294.078674 Da
  • ChemSpider ID2856438

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

1H-Pyrazole-4-carboxamide, 1-methyl-N-[4-[(methylamino)sulfonyl]phenyl]- [ACD/Index Name]
1-Methyl-N-[4-(methylsulfamoyl)phenyl]-1H-pyrazol-4-carboxamid [German] [ACD/IUPAC Name]
1-Methyl-N-[4-(methylsulfamoyl)phenyl]-1H-pyrazole-4-carboxamide [ACD/IUPAC Name]
1-Méthyl-N-[4-(méthylsulfamoyl)phényl]-1H-pyrazole-4-carboxamide [French] [ACD/IUPAC Name]
1-Methyl-1H-pyrazole-4-carboxylic acid (4-methylsulfamoyl-phenyl)-amide
1-methyl-N-[4-(methylsulfamoyl)phenyl]pyrazole-4-carboxamide
1-methyl-N-{4-[(methylamino)sulfonyl]phenyl}-1H-pyrazole-4-carboxamide
515175-13-0 [RN]
AC1MUO4J
AGN-PC-0KXI8D
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02763929 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.646
    Molar Refractivity: 76.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.44
    ACD/LogD (pH 5.5): 0.50
    ACD/BCF (pH 5.5): 1.41
    ACD/KOC (pH 5.5): 44.49
    ACD/LogD (pH 7.4): 0.50
    ACD/BCF (pH 7.4): 1.41
    ACD/KOC (pH 7.4): 44.48
    Polar Surface Area: 101 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 56.0±7.0 dyne/cm
    Molar Volume: 209.6±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-010  (Modified Grain method)
    Subcooled liquid VP: 2.48E-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):  2461
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8111.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.871E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -12.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8176
   Biowin2 (Non-Linear Model)     :   0.8206
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4945  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6285  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0133
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4635
 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):  3.31E-006 Pa (2.48E-008 mm Hg)
  Log Koa (Koawin est  ): 13.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  14.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8727 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.481 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.34
      Log Koc:  1.666 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.272E+011  hours   (1.363E+010 days)
    Half-Life from Model Lake : 3.569E+012  hours   (1.487E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.07e-006       6.96         1000       
   Water     42              900          1000       
   Soil      57.9            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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