ChemSpider 2D Image | N-{4-Chloro-3-[(2-chlorophenyl)sulfamoyl]phenyl}-1H-indazole-3-carboxamide | C20H14Cl2N4O3S

N-{4-Chloro-3-[(2-chlorophenyl)sulfamoyl]phenyl}-1H-indazole-3-carboxamide

  • Molecular FormulaC20H14Cl2N4O3S
  • Average mass461.321 Da
  • Monoisotopic mass460.016357 Da
  • ChemSpider ID11140729

More details:

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

1H-Indazole-3-carboxamide, N-[4-chloro-3-[[(2-chlorophenyl)amino]sulfonyl]phenyl]- [ACD/Index Name]
N-{4-Chlor-3-[(2-chlorphenyl)sulfamoyl]phenyl}-1H-indazol-3-carboxamid [German] [ACD/IUPAC Name]
N-{4-Chloro-3-[(2-chlorophenyl)sulfamoyl]phenyl}-1H-indazole-3-carboxamide [ACD/IUPAC Name]
N-{4-Chloro-3-[(2-chlorophényl)sulfamoyl]phényl}-1H-indazole-3-carboxamide [French] [ACD/IUPAC Name]

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: 1.742
Molar Refractivity: 116.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 918.45
ACD/KOC (pH 5.5): 4582.25
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 477.14
ACD/KOC (pH 7.4): 2380.49
Polar Surface Area: 112 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 83.3±3.0 dyne/cm
Molar Volume: 287.0±3.0 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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  712.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-017  (Modified Grain method)
    Subcooled liquid VP: 7.59E-014 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):  0.04469
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0054377 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.194E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -16.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3732
   Biowin2 (Non-Linear Model)     :   0.0075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7123  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0569  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4309
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5861
 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):  1.01E-011 Pa (7.59E-014 mm Hg)
  Log Koa (Koawin est  ): 21.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96E+005 
       Octanol/air (Koa) model:  5.02E+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 =  46.0472 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.787 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    :  2.573E+004
      Log Koc:  4.411 

 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 = 3.313 (BCF = 2058)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.482E+014  hours   (2.701E+013 days)
    Half-Life from Model Lake : 7.071E+015  hours   (2.946E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  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       7.51e-005       5.58         1000       
   Water     2.53            4.32e+003    1000       
   Soil      78.1            8.64e+003    1000       
   Sediment  19.3            3.89e+004    0          
     Persistence Time: 1.01e+004 hr

Click to predict properties on the Chemicalize site


Advertisement