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Search term: MF = 'C_{22}H_{17}N_{3}O_{3}'
ChemSpider 2D Image | 2-Hydroxy-N'-(2-oxo-2H-indol-3-yl)-2,2-diphenylacetohydrazide | C22H17N3O3

2-Hydroxy-N'-(2-oxo-2H-indol-3-yl)-2,2-diphenylacetohydrazide

  • Molecular FormulaC22H17N3O3
  • Average mass371.389 Da
  • Monoisotopic mass371.126984 Da
  • ChemSpider ID4453250

More details:

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

2-Hydroxy-N'-(2-oxo-2H-indol-3-yl)-2,2-diphenylacetohydrazid [German] [ACD/IUPAC Name]
2-Hydroxy-N'-(2-oxo-2H-indol-3-yl)-2,2-diphenylacetohydrazide [ACD/IUPAC Name]
2-Hydroxy-N'-(2-oxo-2H-indol-3-yl)-2,2-diphénylacétohydrazide [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-hydroxy-α-phenyl-, 2-(2-oxo-2H-indol-3-yl)hydrazide [ACD/Index Name]
(Z)-2-hydroxy-N'-(2-oxoindolin-3-ylidene)-2,2-diphenylacetohydrazide
1H-Indol-2-ol, 3-[(hydroxy-diphenyl-acetyl)azo]-
2-hydroxy-N'-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)-2,2-diphenylacetohydrazide
2-hydroxy-N'-(2-oxoindol-3-yl)-2,2-diphenylacetohydrazide
2-hydroxy-N-[(2-oxo(1H-benzo[d]azolin-3-ylidene))azamethyl]-2,2-diphenylacetam ide
2-hydroxy-N-[(2-oxo(1H-benzo[d]azolin-3-ylidene))azamethyl]-2,2-diphenylacetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2331/0098376 [DBID]
AIDS150055 [DBID]
AIDS-150055 [DBID]
BAS 00392008 [DBID]
NCI60_031014 [DBID]
NSC686142 [DBID]
ZINC00824831 [DBID]
ZINC00824832 [DBID]
ZINC04553027 [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: 1.670
    Molar Refractivity: 106.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.51
    ACD/LogD (pH 5.5): 2.18
    ACD/BCF (pH 5.5): 26.62
    ACD/KOC (pH 5.5): 364.54
    ACD/LogD (pH 7.4): 2.18
    ACD/BCF (pH 7.4): 26.60
    ACD/KOC (pH 7.4): 364.35
    Polar Surface Area: 91 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 55.8±7.0 dyne/cm
    Molar Volume: 283.9±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-016  (Modified Grain method)
    Subcooled liquid VP: 4.54E-014 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):  67.8
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4848.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.280E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -11.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6430
   Biowin2 (Non-Linear Model)     :   0.4037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2103  (months      )
   Biowin4 (Primary Survey Model) :   3.1682  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5912
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3102
 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):  6.05E-012 Pa (4.54E-014 mm Hg)
  Log Koa (Koawin est  ): 13.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.96E+005 
       Octanol/air (Koa) model:  5.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.5815 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.748 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.522E+005
      Log Koc:  5.402 

 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 = 0.951 (BCF = 8.927)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.375E+009  hours   (3.073E+008 days)
    Half-Life from Model Lake : 8.045E+010  hours   (3.352E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       0.0519          1.42         1000       
   Water     26.1            1.44e+003    1000       
   Soil      73.7            2.88e+003    1000       
   Sediment  0.124           1.3e+004     0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


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