ChemSpider 2D Image | 4-Bromo-5-methyl-3-(2-phenylhydrazino)-2H-indol-2-one | C15H12BrN3O

4-Bromo-5-methyl-3-(2-phenylhydrazino)-2H-indol-2-one

  • Molecular FormulaC15H12BrN3O
  • Average mass330.179 Da
  • Monoisotopic mass329.016357 Da
  • ChemSpider ID4659389

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

(3Z)-4-Bromo-5-methyl-3-(phenylhydrazono)-1,3-dihydro-2H-indol-2-one
1H-indole-2,3-dione, 4-bromo-5-methyl-, 3-(2-phenylhydrazone), (3Z)-
2H-Indol-2-one, 4-bromo-5-methyl-3-(2-phenylhydrazinyl)- [ACD/Index Name]
4-Brom-5-methyl-3-(2-phenylhydrazino)-2H-indol-2-on [German] [ACD/IUPAC Name]
4-Bromo-5-methyl-3-(2-phenylhydrazino)-2H-indol-2-one [ACD/IUPAC Name]
4-Bromo-5-méthyl-3-(2-phénylhydrazino)-2H-indol-2-one [French] [ACD/IUPAC Name]
(3E)-4-bromo-5-methyl-1H-indole-2,3-dione 3-(phenylhydrazone)
(3E)-4-BROMO-5-METHYL-3-(2-PHENYLHYDRAZIN-1-YLIDENE)-1H-INDOL-2-ONE
(3Z)-4-BROMO-5-METHYL-3-(2-PHENYLHYDRAZIN-1-YLIDENE)-1H-INDOL-2-ONE
(3Z)-4-bromo-5-methyl-3-(2-phenylhydrazinylidene)-1,3-dihydro-2H-indol-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04599942 [DBID]
ZINC04738324 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 352.3±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.7±3.0 kJ/mol
    Flash Point: 166.8±30.7 °C
    Index of Refraction: 1.696
    Molar Refractivity: 81.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 66.94
    ACD/KOC (pH 5.5): 705.28
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 67.00
    ACD/KOC (pH 7.4): 705.85
    Polar Surface Area: 53 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 52.6±7.0 dyne/cm
    Molar Volume: 211.7±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) =  3.56
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  458.76  (Adapted Stein & Brown method)
        Melting Pt (deg C):  193.34  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.08E-009  (Modified Grain method)
        Subcooled liquid VP: 2.98E-007 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):  7.365
           log Kow used: 3.56 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1228.7 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
           Vinyl/Allyl Halides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.04E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.997E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.56  (KowWin est)
      Log Kaw used:  -9.686  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.246
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6723
       Biowin2 (Non-Linear Model)     :   0.0131
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5205  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4116  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.4925
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7096
     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):  3.97E-005 Pa (2.98E-007 mm Hg)
      Log Koa (Koawin est  ): 13.246
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0755 
           Octanol/air (Koa) model:  4.33 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.732 
           Mackay model           :  0.858 
           Octanol/air (Koa) model:  0.997 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 169.9774 E-12 cm3/molecule-sec
          Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.755 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.535800 E-17 cm3/molecule-sec
          Half-Life =     0.746 Days (at 7E11 mol/cm3)
          Half-Life =     17.909 Hrs
       Fraction sorbed to airborne particulates (phi): 0.795 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.582E+004
          Log Koc:  4.554 
    
     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 = 2.044 (BCF = 110.8)
           log Kow used: 3.56 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.111E+008  hours   (8.795E+006 days)
        Half-Life from Model Lake : 2.303E+009  hours   (9.595E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              14.47  percent
        Total biodegradation:        0.20  percent
        Total sludge adsorption:    14.27  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       0.000179        1.39         1000       
       Water     11.5            900          1000       
       Soil      87.5            1.8e+003     1000       
       Sediment  0.963           8.1e+003     0          
         Persistence Time: 1.84e+003 hr
    
    
    
    
                        

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