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Search term: NYYPBTRDNIAYIB (Found by InChIKey (skeleton match))
ChemSpider 2D Image | MFCD00300219 | C16H13N3O3

MFCD00300219

  • Molecular FormulaC16H13N3O3
  • Average mass295.293 Da
  • Monoisotopic mass295.095703 Da
  • ChemSpider ID4488351

More details:

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

(Z)-N'-(2-Oxoindolin-3-ylidene)-2-phenoxyacetohydrazide
Acetic acid, 2-phenoxy-, 2-[(3Z)-1,2-dihydro-2-oxo-3H-indol-3-ylidene]hydrazide [ACD/Index Name]
MFCD00300219
N'-[(3Z)-2-Oxo-1,2-dihydro-3H-indol-3-yliden]-2-phenoxyacetohydrazid [German] [ACD/IUPAC Name]
N'-[(3Z)-2-Oxo-1,2-dihydro-3H-indol-3-ylidene]-2-phenoxyacetohydrazide [ACD/IUPAC Name]
N'-[(3Z)-2-Oxo-1,2-dihydro-3H-indol-3-ylidène]-2-phénoxyacétohydrazide [French] [ACD/IUPAC Name]
154910-40-4 [RN]
3-(phenoxyacetylhydrazono)-2-indolinone
3-Hydrazono-1H-2-indolinone der.
acetic acid, phenoxy-, (1,2-dihydro-2-oxo-3H-indol-3-ylidene)hydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS027232 [DBID]
AIDS-027232 [DBID]
BAS 00294979 [DBID]
ZINC00196423 [DBID]
ZINC00196424 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.657
    Molar Refractivity: 80.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 1.94
    ACD/BCF (pH 5.5): 17.59
    ACD/KOC (pH 5.5): 270.99
    ACD/LogD (pH 7.4): 1.93
    ACD/BCF (pH 7.4): 17.23
    ACD/KOC (pH 7.4): 265.36
    Polar Surface Area: 80 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 54.6±7.0 dyne/cm
    Molar Volume: 219.8±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.07E-011  (Modified Grain method)
    Subcooled liquid VP: 7.89E-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):  240.1
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11509 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.823E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -9.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8670
   Biowin2 (Non-Linear Model)     :   0.9460
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5105  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5037  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2289
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4870
 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):  1.05E-006 Pa (7.89E-009 mm Hg)
  Log Koa (Koawin est  ): 11.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.85 
       Octanol/air (Koa) model:  0.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.918 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.6271 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.680 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
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.676E+004
      Log Koc:  4.754 

 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 = 0.865 (BCF = 7.334)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.187E+008  hours   (9.113E+006 days)
    Half-Life from Model Lake : 2.386E+009  hours   (9.942E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.00654         1.3          1000       
   Water     23.1            900          1000       
   Soil      76.8            1.8e+003     1000       
   Sediment  0.0926          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

    Click to predict properties on the Chemicalize site


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