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Search term: NERYPJCPSYUTQT-JXAWBTAJSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 5-Bromo-2-hydroxy-N'-[(3Z)-1-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene]benzohydrazide | C16H12BrN3O3

5-Bromo-2-hydroxy-N'-[(3Z)-1-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene]benzohydrazide

  • Molecular FormulaC16H12BrN3O3
  • Average mass374.189 Da
  • Monoisotopic mass373.006195 Da
  • ChemSpider ID4492489

  • Double-bond stereo - Double-bond stereo

More details:

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

5-Brom-2-hydroxy-N'-[(3Z)-1-methyl-2-oxo-1,2-dihydro-3H-indol-3-yliden]benzohydrazid [German] [ACD/IUPAC Name]
5-Bromo-2-hydroxy-N'-[(3Z)-1-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene]benzohydrazide [ACD/IUPAC Name]
5-Bromo-2-hydroxy-N'-[(3Z)-1-méthyl-2-oxo-1,2-dihydro-3H-indol-3-ylidène]benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 5-bromo-2-hydroxy-, 2-[(3Z)-1,2-dihydro-1-methyl-2-oxo-3H-indol-3-ylidene]hydrazide [ACD/Index Name]
(5-bromo-2-hydroxyphenyl)-N-[(1-methyl-2-oxobenzo[d]azolin-3-ylidene)azamethyl]carboxamide
5-Bromo-2-hydroxy-benzoic acid (1-methyl-2-oxo-1,2-dihydro-indol-3-ylidene)-hydrazide

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

A0676/0031498 [DBID]
BAS 00347942 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.704
Molar Refractivity: 88.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 417.27
ACD/KOC (pH 5.5): 2607.72
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 252.14
ACD/KOC (pH 7.4): 1575.76
Polar Surface Area: 82 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 59.5±7.0 dyne/cm
Molar Volume: 228.4±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-013  (Modified Grain method)
    Subcooled liquid VP: 3.94E-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):  49.27
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3556.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.599E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -9.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7850
   Biowin2 (Non-Linear Model)     :   0.4054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2384  (months      )
   Biowin4 (Primary Survey Model) :   3.3995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0145
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3987
 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):  5.25E-009 Pa (3.94E-011 mm Hg)
  Log Koa (Koawin est  ): 12.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  571 
       Octanol/air (Koa) model:  0.912 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.8009 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.307 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3569
      Log Koc:  3.552 

 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 = 1.583 (BCF = 38.31)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  6.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.842E+008  hours   (7.673E+006 days)
    Half-Life from Model Lake : 2.009E+009  hours   (8.371E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.136           8.61         1000       
   Water     13.9            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  0.326           1.3e+004     0          
     Persistence Time: 1.87e+003 hr

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