ChemSpider 2D Image | 4-Methyl-N'-(2-oxo-2H-indol-3-yl)benzenesulfonohydrazide | C15H13N3O3S

4-Methyl-N'-(2-oxo-2H-indol-3-yl)benzenesulfonohydrazide

  • Molecular FormulaC15H13N3O3S
  • Average mass315.347 Da
  • Monoisotopic mass315.067749 Da
  • ChemSpider ID4511502

More details:

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

4-Methyl-N'-(2-oxo-2H-indol-3-yl)benzenesulfonohydrazide [ACD/IUPAC Name]
4-Méthyl-N'-(2-oxo-2H-indol-3-yl)benzènesulfonohydrazide [French] [ACD/IUPAC Name]
4-Methyl-N'-(2-oxo-2H-indol-3-yl)benzolsulfonohydrazid [German] [ACD/IUPAC Name]
4-Methyl-N'-[(3Z)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]benzenesulfonohydrazide
Benzenesulfonic acid, 4-methyl-, 2-(2-oxo-2H-indol-3-yl)hydrazide [ACD/Index Name]
benzenesulfonic acid, 4-methyl-, 2-[(3E)-1,2-dihydro-2-oxo-3H-indol-3-ylidene]hydrazide
benzenesulfonic acid, 4-methyl-, 2-[(3Z)-1,2-dihydro-2-oxo-3H-indol-3-ylidene]hydrazide
28558-62-5 [RN]
3-({[(4-methylphenyl)sulfonyl]amino}azamethylene)-1H-benzo[d]azolidin-2-one
4-methyl-N'-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)benzenesulfonohydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02589248 [DBID]
MLS000068551 [DBID]
NSC39529 [DBID]
SMR000122930 [DBID]
ZINC00064589 [DBID]
ZINC00064591 [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: 529.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 273.9±32.9 °C
    Index of Refraction: 1.687
    Molar Refractivity: 83.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.25
    ACD/LogD (pH 5.5): 1.28
    ACD/BCF (pH 5.5): 5.50
    ACD/KOC (pH 5.5): 117.68
    ACD/LogD (pH 7.4): 1.06
    ACD/BCF (pH 7.4): 3.31
    ACD/KOC (pH 7.4): 70.72
    Polar Surface Area: 96 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 58.9±7.0 dyne/cm
    Molar Volume: 219.4±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-010  (Modified Grain method)
    Subcooled liquid VP: 2.01E-008 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):  91.89
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  882.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.580E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -9.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6521
   Biowin2 (Non-Linear Model)     :   0.2907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4274  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3242  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4999
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2115
 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):  2.68E-006 Pa (2.01E-008 mm Hg)
  Log Koa (Koawin est  ): 12.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12 
       Octanol/air (Koa) model:  0.365 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.5743 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.809 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): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.469E+005
      Log Koc:  5.167 

 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 = 1.136 (BCF = 13.66)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.632E+008  hours   (1.097E+007 days)
    Half-Life from Model Lake : 2.871E+009  hours   (1.196E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.00207         1.53         1000       
   Water     17.5            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

    Click to predict properties on the Chemicalize site


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