ChemSpider 2D Image | N-(2-{[2-(2-Oxo-2H-indol-3-yl)hydrazino]carbonyl}phenyl)benzamide | C22H16N4O3

N-(2-{[2-(2-Oxo-2H-indol-3-yl)hydrazino]carbonyl}phenyl)benzamide

  • Molecular FormulaC22H16N4O3
  • Average mass384.387 Da
  • Monoisotopic mass384.122253 Da
  • ChemSpider ID4592005

More details:

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

Benzoic acid, 2-(benzoylamino)-, 2-(2-oxo-2H-indol-3-yl)hydrazide [ACD/Index Name]
benzoic acid, 2-(benzoylamino)-, 2-[(3Z)-1,2-dihydro-2-oxo-3H-indol-3-ylidene]hydrazide
N-(2-{[(2Z)-2-(2-Oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazino]carbonyl}phenyl)benzamide
N-(2-{[2-(2-Oxo-2H-indol-3-yl)hydrazino]carbonyl}phenyl)benzamid [German] [ACD/IUPAC Name]
N-(2-{[2-(2-Oxo-2H-indol-3-yl)hydrazino]carbonyl}phenyl)benzamide [ACD/IUPAC Name]
N-(2-{[2-(2-Oxo-2H-indol-3-yl)hydrazino]carbonyl}phényl)benzamide [French] [ACD/IUPAC Name]
2-BENZAMIDO-N-[(2-OXO-1H-INDOL-3-YLIDENE)AMINO]BENZAMIDE
N-(2-{[2-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazino]carbonyl}phenyl)benzamide

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

BIM-0033428.P001 [DBID]
CBMicro_033580 [DBID]
ZINC01197053 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.692
Molar Refractivity: 108.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.48
ACD/KOC (pH 5.5): 312.69
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.48
ACD/KOC (pH 7.4): 312.67
Polar Surface Area: 100 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 57.8±7.0 dyne/cm
Molar Volume: 283.2±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-016  (Modified Grain method)
    Subcooled liquid VP: 3.15E-013 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):  2.804
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.690E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -15.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9028
   Biowin2 (Non-Linear Model)     :   0.8850
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3175  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5035  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5791
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6666
 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):  4.2E-011 Pa (3.15E-013 mm Hg)
  Log Koa (Koawin est  ): 19.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.14E+004 
       Octanol/air (Koa) model:  4.17E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.9463 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.729 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    :  6.853E+004
      Log Koc:  4.836 

 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 = 2.126 (BCF = 133.7)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.703E+014  hours   (7.096E+012 days)
    Half-Life from Model Lake : 1.858E+015  hours   (7.741E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.000316        1.39         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.23            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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