ChemSpider 2D Image | 5-Bromo-3-phenyl-1H-indole-2-carbohydrazide | C15H12BrN3O

5-Bromo-3-phenyl-1H-indole-2-carbohydrazide

  • Molecular FormulaC15H12BrN3O
  • Average mass330.179 Da
  • Monoisotopic mass329.016357 Da
  • ChemSpider ID825715

More details:






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

1H-Indole-2-carboxylic acid, 5-bromo-3-phenyl-, hydrazide [ACD/Index Name]
5-Brom-3-phenyl-1H-indol-2-carbohydrazid [German] [ACD/IUPAC Name]
5-Bromo-3-phenyl-1H-indole-2-carbohydrazide [ACD/IUPAC Name]
5-Bromo-3-phényl-1H-indole-2-carbohydrazide [French] [ACD/IUPAC Name]
70070-24-5 [RN]

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

ZINC00551590 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.721
    Molar Refractivity: 83.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.12
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 29.30
    ACD/KOC (pH 5.5): 390.12
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 29.39
    ACD/KOC (pH 7.4): 391.32
    Polar Surface Area: 71 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 64.2±3.0 dyne/cm
    Molar Volume: 210.9±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) =  3.09
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  536.83  (Adapted Stein & Brown method)
        Melting Pt (deg C):  229.80  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2E-011  (Modified Grain method)
        Subcooled liquid VP: 3.17E-009 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):  18.69
           log Kow used: 3.09 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1283.5 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.65E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.649E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.09  (KowWin est)
      Log Kaw used:  -14.721  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.811
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6081
       Biowin2 (Non-Linear Model)     :   0.1738
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3555  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2227  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.4106
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2908
     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):  4.23E-007 Pa (3.17E-009 mm Hg)
      Log Koa (Koawin est  ): 17.811
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.1 
           Octanol/air (Koa) model:  1.59E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.996 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  45.2848 E-12 cm3/molecule-sec
          Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.834 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.824E+004
          Log Koc:  4.583 
    
     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 = 1.680 (BCF = 47.85)
           log Kow used: 3.09 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.65E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.288E+013  hours   (9.533E+011 days)
        Half-Life from Model Lake : 2.496E+014  hours   (1.04E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               6.53  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.40  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       1.5e-007        5.67         1000       
       Water     12.5            900          1000       
       Soil      87.1            1.8e+003     1000       
       Sediment  0.349           8.1e+003     0          
         Persistence Time: 1.79e+003 hr
    
    
    
    
                        

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