ChemSpider 2D Image | N-{(2Z,4E)-4-Methyl-1-[2-(5-methyl-2-oxo-2H-indol-3-yl)hydrazino]-1-oxo-5-phenyl-2,4-pentadien-2-yl}benzamide | C28H24N4O3

N-{(2Z,4E)-4-Methyl-1-[2-(5-methyl-2-oxo-2H-indol-3-yl)hydrazino]-1-oxo-5-phenyl-2,4-pentadien-2-yl}benzamide

  • Molecular FormulaC28H24N4O3
  • Average mass464.515 Da
  • Monoisotopic mass464.184845 Da
  • ChemSpider ID10012642

  • Double-bond stereo - Double-bond stereo

More details:

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

2,4-Pentadienoic acid, 2-(benzoylamino)-4-methyl-5-phenyl-, 2-(5-methyl-2-oxo-2H-indol-3-yl)hydrazide, (2Z,4E)- [ACD/Index Name]
N-{(2Z,4E)-4-Methyl-1-[2-(5-methyl-2-oxo-2H-indol-3-yl)hydrazino]-1-oxo-5-phenyl-2,4-pentadien-2-yl}benzamid [German] [ACD/IUPAC Name]
N-{(2Z,4E)-4-Methyl-1-[2-(5-methyl-2-oxo-2H-indol-3-yl)hydrazino]-1-oxo-5-phenyl-2,4-pentadien-2-yl}benzamide [ACD/IUPAC Name]
N-{(2Z,4E)-4-Méthyl-1-[2-(5-méthyl-2-oxo-2H-indol-3-yl)hydrazino]-1-oxo-5-phényl-2,4-pentadién-2-yl}benzamide [French] [ACD/IUPAC Name]
1164466-96-9 [RN]
N-(3-METHYL-1-([2-(5-METHYL-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)HYDRAZINO]CARBONYL)-4-PHENYL-1,3-BUTADIENYL)BENZAMIDE
N-(3-methyl-1-{[2-(5-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazino]carbonyl}-4-phenyl-1,3-butadienyl)benzamide
N-[(1Z,3E)-1-[[(2-keto-5-methyl-indol-3-yl)amino]carbamoyl]-3-methyl-4-phenyl-buta-1,3-dienyl]benzamide
N-[(2Z,4E)-4-methyl-1-[2-(5-methyl-2-oxoindol-3-yl)hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
SFBHLMGAUTVETR-XDYYGGHPSA-N

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

AK-968/36945048 [DBID]
MLS000541049 [DBID]
SMR000162196 [DBID]

    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: 1.638
    Molar Refractivity: 135.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 81.08
    ACD/KOC (pH 5.5): 809.11
    ACD/LogD (pH 7.4): 2.81
    ACD/BCF (pH 7.4): 81.04
    ACD/KOC (pH 7.4): 808.75
    Polar Surface Area: 100 Å2
    Polarizability: 53.8±0.5 10-24cm3
    Surface Tension: 48.6±7.0 dyne/cm
    Molar Volume: 377.7±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  759.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  333.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-018  (Modified Grain method)
    Subcooled liquid VP: 4.25E-015 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):  0.03401
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.466 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.426E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -14.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9927
   Biowin2 (Non-Linear Model)     :   0.9371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1624  (months      )
   Biowin4 (Primary Survey Model) :   3.3927  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8022
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7765
 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):  5.67E-013 Pa (4.25E-015 mm Hg)
  Log Koa (Koawin est  ): 20.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.29E+006 
       Octanol/air (Koa) model:  4.24E+007 
   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 = 231.2951 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.620003 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.049 Min
   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    :  2.243E+007
      Log Koc:  7.351 

 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 = 3.402 (BCF = 2524)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.165E+013  hours   (1.735E+012 days)
    Half-Life from Model Lake : 4.543E+014  hours   (1.893E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       0.00487         0.294        1000       
   Water     6.43            1.44e+003    1000       
   Soil      54.2            2.88e+003    1000       
   Sediment  39.4            1.3e+004     0          
     Persistence Time: 2.71e+003 hr

    Click to predict properties on the Chemicalize site


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