ChemSpider 2D Image | N-{4-[(1-Phenyl-1H-pyrazol-5-yl)sulfamoyl]phenyl}-2-thiophenecarboxamide | C20H16N4O3S2

N-{4-[(1-Phenyl-1H-pyrazol-5-yl)sulfamoyl]phenyl}-2-thiophenecarboxamide

  • Molecular FormulaC20H16N4O3S2
  • Average mass424.496 Da
  • Monoisotopic mass424.066376 Da
  • ChemSpider ID4458678

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

2-Thiophenecarboxamide, N-[4-[[(1-phenyl-1H-pyrazol-5-yl)amino]sulfonyl]phenyl]- [ACD/Index Name]
N-{4-[(1-Phenyl-1H-pyrazol-5-yl)sulfamoyl]phenyl}-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-{4-[(1-Phenyl-1H-pyrazol-5-yl)sulfamoyl]phenyl}-2-thiophenecarboxamide [ACD/IUPAC Name]
N-{4-[(1-Phényl-1H-pyrazol-5-yl)sulfamoyl]phényl}-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
914351-37-4 [RN]
MFCD06016345
N-(4-{[(1-phenyl-1H-pyrazol-5-yl)amino]sulfonyl}phenyl)thiophene-2-carboxamide
N-(4-{[(1-phenylpyrazol-5-yl)amino]sulfonyl}phenyl)-2-thienylcarboxamide
N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]thiophene-2-carboxamide
N-{4-[(1-phenyl-1H-pyrazol-5-yl)sulfamoyl]phenyl}thiophene-2-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3857/0163800 [DBID]
BAS 14051429 [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: 1.709
    Molar Refractivity: 116.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 97.84
    ACD/KOC (pH 5.5): 914.50
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 23.60
    ACD/KOC (pH 7.4): 220.58
    Polar Surface Area: 130 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 62.8±7.0 dyne/cm
    Molar Volume: 297.3±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-015  (Modified Grain method)
    Subcooled liquid VP: 1.99E-012 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):  1.525
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10301 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.15E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.047E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -17.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8837
   Biowin2 (Non-Linear Model)     :   0.8133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2289  (months      )
   Biowin4 (Primary Survey Model) :   3.4456  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3091
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8496
 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):  2.65E-010 Pa (1.99E-012 mm Hg)
  Log Koa (Koawin est  ): 21.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+004 
       Octanol/air (Koa) model:  4.11E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.736E+004
      Log Koc:  4.240 

 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 = 2.140 (BCF = 138.2)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  7.15E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.687E+016  hours   (7.03E+014 days)
    Half-Life from Model Lake :  1.84E+017  hours   (7.669E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       3.17e-007       1.28         1000       
   Water     8.89            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.24            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

    Click to predict properties on the Chemicalize site


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