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Search term: NC(=O)c1nn(-c2ccc(cc2)S(N)(=O)=O)c2c1ccc1[nH]ncc21 (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | 1-(4-Sulfamoylphenyl)-1,6-dihydropyrazolo[3,4-e]indazole-3-carboxamide | C15H12N6O3S

1-(4-Sulfamoylphenyl)-1,6-dihydropyrazolo[3,4-e]indazole-3-carboxamide

  • Molecular FormulaC15H12N6O3S
  • Average mass356.359 Da
  • Monoisotopic mass356.069153 Da
  • ChemSpider ID20120330

More details:






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

1-(4-Sulfamoylphenyl)-1,6-dihydropyrazolo[3,4-e]indazol-3-carboxamid [German] [ACD/IUPAC Name]
1-(4-Sulfamoylphenyl)-1,6-dihydropyrazolo[3,4-e]indazole-3-carboxamide [ACD/IUPAC Name]
1-(4-Sulfamoylphényl)-1,6-dihydropyrazolo[3,4-e]indazole-3-carboxamide [French] [ACD/IUPAC Name]
1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE
Pyrazolo[3,4-e]indazole-3-carboxamide, 1-[4-(aminosulfonyl)phenyl]-1,6-dihydro- [ACD/Index Name]
1-(4-sulfamoylphenyl)-1H,6H-pyrazolo[3,4-g]indazole-3-carboxamide
1-(4-sulfamoylphenyl)-6H-pyrazolo[3,4-g]indazole-3-carboxamide
1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDRO-PYRAZOLO-[3,4-E]INDAZOLE-3-CARBOXAMIDE
586353-99-3 [RN]
Pyrazolo[3,4-e]indazole-3-carboxamide,1-[4-(aminosulfonyl)phenyl]-1,6-dihydro-

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

Density: 1.8±0.1 g/cm3
Boiling Point: 687.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.8±3.0 kJ/mol
Flash Point: 369.7±34.3 °C
Index of Refraction: 1.870
Molar Refractivity: 89.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 0.23
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.91
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.75
Polar Surface Area: 158 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 93.0±7.0 dyne/cm
Molar Volume: 196.1±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) =  0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.25E-016  (Modified Grain method)
    Subcooled liquid VP: 6.47E-013 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):  21.33
       log Kow used: 0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5159.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.374E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.01  (KowWin est)
  Log Kaw used:  -21.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7880
   Biowin2 (Non-Linear Model)     :   0.6547
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3574  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5390  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1639
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3998
 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):  8.63E-011 Pa (6.47E-013 mm Hg)
  Log Koa (Koawin est  ): 21.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.48E+004 
       Octanol/air (Koa) model:  2.18E+009 
   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 =   4.5474 E-12 cm3/molecule-sec
      Half-Life =     2.352 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.225 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    :  792.7
      Log Koc:  2.899 

 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: 0.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.919E+020  hours   (1.633E+019 days)
    Half-Life from Model Lake : 4.276E+021  hours   (1.782E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.19e-010       56.4         1000       
   Water     45.8            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr




                    

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