ChemSpider 2D Image | 4-Chloro-N-{4-[(6-methoxy-4-pyrimidinyl)sulfamoyl]phenyl}-1-methyl-1H-pyrazole-5-carboxamide | C16H15ClN6O4S

4-Chloro-N-{4-[(6-methoxy-4-pyrimidinyl)sulfamoyl]phenyl}-1-methyl-1H-pyrazole-5-carboxamide

  • Molecular FormulaC16H15ClN6O4S
  • Average mass422.846 Da
  • Monoisotopic mass422.056396 Da
  • ChemSpider ID12522524

More details:

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

1H-Pyrazole-5-carboxamide, 4-chloro-N-[4-[[(6-methoxy-4-pyrimidinyl)amino]sulfonyl]phenyl]-1-methyl- [ACD/Index Name]
4-Chlor-N-{4-[(6-methoxy-4-pyrimidinyl)sulfamoyl]phenyl}-1-methyl-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
4-Chloro-N-{4-[(6-methoxy-4-pyrimidinyl)sulfamoyl]phenyl}-1-methyl-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
4-Chloro-N-{4-[(6-méthoxy-4-pyrimidinyl)sulfamoyl]phényl}-1-méthyl-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
4-Chloro-2-methyl-2H-pyrazole-3-carboxylic acid [4-(6-methoxy-pyrimidin-4-ylsulfamoyl)-phenyl]-amide
4-chloro-N-(4-{[(6-methoxy-4-pyrimidinyl)amino]sulfonyl}phenyl)-1-methyl-1H-pyrazole-5-carboxamide
4-chloro-N-{4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl}-1-methyl-1H-pyrazole-5-carboxamide
4-CHLORO-N-{4-[(6-METHOXYPYRIMIDIN-4-YL)SULFAMOYL]PHENYL}-2-METHYLPYRAZOLE-3-CARBOXAMIDE

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.696
Molar Refractivity: 104.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.37
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.81
ACD/LogD (pH 7.4): -0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.25
Polar Surface Area: 136 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 62.5±7.0 dyne/cm
Molar Volume: 270.5±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-014  (Modified Grain method)
    Subcooled liquid VP: 1.4E-011 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):  18.85
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  122.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.910E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -17.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7059
   Biowin2 (Non-Linear Model)     :   0.4821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9458  (months      )
   Biowin4 (Primary Survey Model) :   3.3549  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1595
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7832
 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):  1.87E-009 Pa (1.4E-011 mm Hg)
  Log Koa (Koawin est  ): 19.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E+003 
       Octanol/air (Koa) model:  9.46E+006 
   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 =  82.2001 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.561 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    :  175.2
      Log Koc:  2.243 

 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 = 1.165 (BCF = 14.62)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.209E+015  hours   (3.004E+014 days)
    Half-Life from Model Lake : 7.865E+016  hours   (3.277E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       1.2e-007        3.12         1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.3e+003 hr

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