ChemSpider 2D Image | N-(4-{3-[(E)-{[Hydroxy(diphenyl)acetyl]hydrazono}methyl]-2,5-dimethyl-1H-pyrrol-1-yl}phenyl)acetamide | C29H28N4O3

N-(4-{3-[(E)-{[Hydroxy(diphenyl)acetyl]hydrazono}methyl]-2,5-dimethyl-1H-pyrrol-1-yl}phenyl)acetamide

  • Molecular FormulaC29H28N4O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5273246

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzeneacetic acid, α-hydroxy-α-phenyl-, 2-[(1E)-[1-[4-(acetylamino)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl]methylene]hydrazide [ACD/Index Name]
N-(4-{3-[(E)-{[Hydroxy(diphenyl)acetyl]hydrazono}methyl]-2,5-dimethyl-1H-pyrrol-1-yl}phenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-{3-[(E)-{[Hydroxy(diphenyl)acetyl]hydrazono}methyl]-2,5-dimethyl-1H-pyrrol-1-yl}phenyl)acetamide [ACD/IUPAC Name]
N-[4-(3-{(E)-[(2-Hydroxy-2,2-diphénylacétyl)hydrazono]méthyl}-2,5-diméthyl-1H-pyrrol-1-yl)phényl]acétamide [French] [ACD/IUPAC Name]
340313-45-3 [RN]
N-(4-{3-[(2-Hydroxy-2,2-diphenyl-acetyl)-hydrazonomethyl]-2,5-dimethyl-pyrrol-1-yl}-phenyl)-acetamide
N-(4-{3-[(E)-{2-[hydroxy(diphenyl)acetyl]hydrazinylidene}methyl]-2,5-dimethyl-1H-pyrrol-1-yl}phenyl)acetamide
N-[(E)-[1-(4-acetamidophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
N-[4-(3-{2-[hydroxy(diphenyl)acetyl]carbohydrazonoyl}-2,5-dimethyl-1H-pyrrol-1-yl)phenyl]acetamide

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  749.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.07E-022  (Modified Grain method)
    Subcooled liquid VP: 2.24E-018 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):  0.849
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0067 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 :   3.32E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.010E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -17.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9105
   Biowin2 (Non-Linear Model)     :   0.8705
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7652  (months      )
   Biowin4 (Primary Survey Model) :   3.0791  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3265
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8511
 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):  2.99E-016 Pa (2.24E-018 mm Hg)
  Log Koa (Koawin est  ): 21.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+010 
       Octanol/air (Koa) model:  6.71E+008 
   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 = 207.9540 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  8.02E+005
      Log Koc:  5.904 

 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 = 2.050 (BCF = 112.3)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.866E+016  hours   (1.611E+015 days)
    Half-Life from Model Lake : 4.217E+017  hours   (1.757E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.028           1.23         1000       
   Water     13.1            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  1.35            1.3e+004     0          
     Persistence Time: 1.78e+003 hr

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