ChemSpider 2D Image | 5-Bromo-3-(2-phenylhydrazino)-2H-indol-2-one | C14H10BrN3O

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

  • Molecular FormulaC14H10BrN3O
  • Average mass316.153 Da
  • Monoisotopic mass315.000702 Da
  • ChemSpider ID4751605

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

(3Z)-5-Bromo-3-(phenylhydrazono)-1,3-dihydro-2H-indol-2-one
1H-indole-2,3-dione, 5-bromo-, 3-(2-phenylhydrazone), (3Z)-
2H-Indol-2-one, 5-bromo-3-(2-phenylhydrazinyl)- [ACD/Index Name]
5-Brom-3-(2-phenylhydrazino)-2H-indol-2-on [German] [ACD/IUPAC Name]
5-Bromo-3-(2-phenylhydrazino)-2H-indol-2-one [ACD/IUPAC Name]
5-Bromo-3-(2-phénylhydrazino)-2H-indol-2-one [French] [ACD/IUPAC Name]
(3E)-5-BROMO-3-(2-PHENYLHYDRAZIN-1-YLIDENE)-1H-INDOL-2-ONE
(3Z)-5-bromo-3-(2-phenylhydrazinylidene)-1,3-dihydro-2H-indol-2-one
116339-26-5 [RN]
5-bromo-3-(2-phenylhydrazinyl)indol-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04015466 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 327.6±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.0±3.0 kJ/mol
    Flash Point: 152.0±30.7 °C
    Index of Refraction: 1.713
    Molar Refractivity: 77.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): 1.94
    ACD/BCF (pH 5.5): 17.52
    ACD/KOC (pH 5.5): 270.23
    ACD/LogD (pH 7.4): 1.94
    ACD/BCF (pH 7.4): 17.54
    ACD/KOC (pH 7.4): 270.41
    Polar Surface Area: 53 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 56.7±7.0 dyne/cm
    Molar Volume: 196.4±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-008  (Modified Grain method)
    Subcooled liquid VP: 5.46E-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):  26.17
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2465.3 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 :   3.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.685E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -9.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6790
   Biowin2 (Non-Linear Model)     :   0.0159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5515  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4319  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4450
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7156
 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):  7.28E-005 Pa (5.46E-007 mm Hg)
  Log Koa (Koawin est  ): 12.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0412 
       Octanol/air (Koa) model:  1.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.598 
       Mackay model           :  0.767 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.2830 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.767 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.288400 E-17 cm3/molecule-sec
      Half-Life =     3.974 Days (at 7E11 mol/cm3)
      Half-Life =     95.367 Hrs
   Fraction sorbed to airborne particulates (phi): 0.683 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.303E+004
      Log Koc:  4.634 

 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 = 1.623 (BCF = 41.98)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.243E+008  hours   (1.351E+007 days)
    Half-Life from Model Lake : 3.538E+009  hours   (1.474E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       7.5e-005        1.51         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.304           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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