ChemSpider 2D Image | 2-Oxo-3-[2-(4-sulfamoylphenyl)hydrazino]-2H-indole-5-carboxylic acid | C15H12N4O5S

2-Oxo-3-[2-(4-sulfamoylphenyl)hydrazino]-2H-indole-5-carboxylic acid

  • Molecular FormulaC15H12N4O5S
  • Average mass360.345 Da
  • Monoisotopic mass360.052826 Da
  • ChemSpider ID9902809

More details:

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

(3z)-2-Oxo-3-[2-(4-Sulfamoylphenyl)hydrazinylidene]-2,3-Dihydro-1h-Indole-5-Carboxylic Acid
2H-Indole-5-carboxylic acid, 3-[2-[4-(aminosulfonyl)phenyl]hydrazinyl]-2-oxo- [ACD/Index Name]
2-Oxo-3-[2-(4-sulfamoylphenyl)hydrazino]-2H-indol-5-carbonsäure [German] [ACD/IUPAC Name]
2-Oxo-3-[2-(4-sulfamoylphenyl)hydrazino]-2H-indole-5-carboxylic acid [ACD/IUPAC Name]
Acide 2-oxo-3-[2-(4-sulfamoylphényl)hydrazino]-2H-indole-5-carboxylique [French] [ACD/IUPAC Name]
CS260

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

Density: 1.7±0.1 g/cm3
Boiling Point: 501.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 256.8±32.9 °C
Index of Refraction: 1.764
Molar Refractivity: 87.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -0.76
ACD/LogD (pH 5.5): -3.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 159 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 80.5±7.0 dyne/cm
Molar Volume: 211.6±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) =  0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-013  (Modified Grain method)
    Subcooled liquid VP: 5.16E-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):  7219
       log Kow used: 0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78373 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.604E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.31  (KowWin est)
  Log Kaw used:  -18.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6487
   Biowin2 (Non-Linear Model)     :   0.1877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7675  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7134  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5003
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4206
 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):  6.88E-009 Pa (5.16E-011 mm Hg)
  Log Koa (Koawin est  ): 18.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  436 
       Octanol/air (Koa) model:  2.07E+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 = 138.3855 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.927 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   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    :  2091
      Log Koc:  3.320 

 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: 0.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.92E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.877E+017  hours   (7.822E+015 days)
    Half-Life from Model Lake : 2.048E+018  hours   (8.534E+016 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       4.28e-009       1.74         1000       
   Water     37.9            360          1000       
   Soil      62              720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 586 hr

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