ChemSpider 2D Image | MFCD00667488 | C15H11N3O3

MFCD00667488

  • Molecular FormulaC15H11N3O3
  • Average mass281.266 Da
  • Monoisotopic mass281.080048 Da
  • ChemSpider ID4534550

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

(Z)-2-Hydroxy-N'-(2-oxoindolin-3-ylidene)benzohydrazide
2-Hydroxy-N'-[(3Z)-2-oxo-1,2-dihydro-3H-indol-3-yliden]benzohydrazid [German] [ACD/IUPAC Name]
2-Hydroxy-N'-[(3Z)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]benzohydrazide [ACD/IUPAC Name]
2-Hydroxy-N'-[(3Z)-2-oxo-1,2-dihydro-3H-indol-3-ylidène]benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-, 2-[(3Z)-1,2-dihydro-2-oxo-3H-indol-3-ylidene]hydrazide [ACD/Index Name]
MFCD00667488
(2-hydroxyphenyl)-N-[(2-oxo(1H-benzo[d]azolidin-3-ylidene))azamethyl]carboxami de
(2-hydroxyphenyl)-N-[(2-oxo(1H-benzo[d]azolidin-3-ylidene))azamethyl]carboxamide
2-hydroxy-[2-oxo-1,2-dihydro-3h-indol-3-ylidene]-benzohydrazide
2-Hydroxy-benzoic acid (2-oxo-1,2-dihydro-indol-3-ylidene)-hydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS014270 [DBID]
AIDS-014270 [DBID]
BAS 00115056 [DBID]
CBDivE_002367 [DBID]
NCI60_011773 [DBID]
NSC635404 [DBID]
ZINC00127045 [DBID]
ZINC01512099 [DBID]
ZINC04587213 [DBID]
ZINC04737626 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.707
    Molar Refractivity: 75.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 2.52
    ACD/BCF (pH 5.5): 48.06
    ACD/KOC (pH 5.5): 555.89
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 37.05
    ACD/KOC (pH 7.4): 428.52
    Polar Surface Area: 91 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 61.8±7.0 dyne/cm
    Molar Volume: 194.5±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) =  2.50
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  532.52  (Adapted Stein & Brown method)
        Melting Pt (deg C):  227.79  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.01E-012  (Modified Grain method)
        Subcooled liquid VP: 4.52E-010 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):  438
           log Kow used: 2.50 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.9083e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.89E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.543E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.50  (KowWin est)
      Log Kaw used:  -9.799  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.299
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7294
       Biowin2 (Non-Linear Model)     :   0.4808
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6340  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4816  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3758
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2410
     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):  6.03E-008 Pa (4.52E-010 mm Hg)
      Log Koa (Koawin est  ): 12.299
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  49.8 
           Octanol/air (Koa) model:  0.489 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.975 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 193.3709 E-12 cm3/molecule-sec
          Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.664 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
       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    :  5.058E+004
          Log Koc:  4.704 
    
     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 = 1.226 (BCF = 16.82)
           log Kow used: 2.50 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.524E+008  hours   (1.052E+007 days)
        Half-Life from Model Lake : 2.754E+009  hours   (1.147E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.10  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.99  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       0.0359          1.27         1000       
       Water     20              900          1000       
       Soil      79.8            1.8e+003     1000       
       Sediment  0.164           8.1e+003     0          
         Persistence Time: 1.16e+003 hr
    
    
    
    
                        

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