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Search term: ISBFOBCHDCTHMG (Found by InChIKey (skeleton match))

ChemSpider 2D Image | N'-{(3Z)-1-[(Dimethylamino)methyl]-2-oxo-1,2-dihydro-3H-indol-3-ylidene}-2-phenylacetohydrazide | C19H20N4O2

N'-{(3Z)-1-[(Dimethylamino)methyl]-2-oxo-1,2-dihydro-3H-indol-3-ylidene}-2-phenylacetohydrazide

  • Molecular FormulaC19H20N4O2
  • Average mass336.388 Da
  • Monoisotopic mass336.158630 Da
  • ChemSpider ID12520473
  • Double-bond stereo - Double-bond stereo


More details:






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

Benzeneacetic acid, 2-[(3Z)-1-[(dimethylamino)methyl]-1,2-dihydro-2-oxo-3H-indol-3-ylidene]hydrazide [ACD/Index Name]
N'-{(3Z)-1-[(Dimethylamino)methyl]-2-oxo-1,2-dihydro-3H-indol-3-yliden}-2-phenylacetohydrazid [German] [ACD/IUPAC Name]
N'-{(3Z)-1-[(Dimethylamino)methyl]-2-oxo-1,2-dihydro-3H-indol-3-ylidene}-2-phenylacetohydrazide [ACD/IUPAC Name]
N'-{(3Z)-1-[(Diméthylamino)méthyl]-2-oxo-1,2-dihydro-3H-indol-3-ylidène}-2-phénylacétohydrazide [French] [ACD/IUPAC Name]
519167-81-8 [RN]
N-({1-[(dimethylamino)methyl]-2-oxobenzo[d]azolin-3-ylidene}azamethyl)-2-phenylacetamide
N-[(Z)-[1-[(dimethylamino)methyl]-2-oxoindol-3-ylidene]amino]-2-phenylacetamide
N`-[(3Z)-1-[(DIMETHYLAMINO)METHYL]-2-OXOINDOL-3-YLIDENE]-2-PHENYLACETOHYDRAZIDE
Phenyl-acetic acid (1-dimethylaminomethyl-2-oxo-1,2-dihydro-indol-3-ylidene)-hydrazide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.625
    Molar Refractivity: 97.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 1.13
    ACD/BCF (pH 5.5): 2.24
    ACD/KOC (pH 5.5): 29.14
    ACD/LogD (pH 7.4): 2.21
    ACD/BCF (pH 7.4): 27.22
    ACD/KOC (pH 7.4): 354.39
    Polar Surface Area: 65 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 47.8±7.0 dyne/cm
    Molar Volume: 276.7±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) =  0.79
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  551.03  (Adapted Stein & Brown method)
        Melting Pt (deg C):  236.44  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.17E-012  (Modified Grain method)
        Subcooled liquid VP: 1.37E-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):  1575
           log Kow used: 0.79 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8756.6 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.54E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.015E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.79  (KowWin est)
      Log Kaw used:  -9.511  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.301
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7750
       Biowin2 (Non-Linear Model)     :   0.7458
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0939  (months      )
       Biowin4 (Primary Survey Model) :   3.2162  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1783
       Biowin6 (MITI Non-Linear Model):   0.0033
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.7023
     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):  1.83E-007 Pa (1.37E-009 mm Hg)
      Log Koa (Koawin est  ): 10.301
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  16.4 
           Octanol/air (Koa) model:  0.00491 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  0.282 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 130.0843 E-12 cm3/molecule-sec
          Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.987 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.377E+004
          Log Koc:  4.139 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.79 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.424E+008  hours   (5.934E+006 days)
        Half-Life from Model Lake : 1.554E+009  hours   (6.474E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.87  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.78  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       0.0473          1.97         1000       
       Water     48              1.44e+003    1000       
       Soil      51.8            2.88e+003    1000       
       Sediment  0.0991          1.3e+004     0          
         Persistence Time: 993 hr
    
    
    
    
                        

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