ChemSpider 2D Image | N-(5-Chloro-2-methoxyphenyl)-2-[(2E)-2-{[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]methylene}hydrazino]-2-oxoacetamide | C23H23ClN4O3

N-(5-Chloro-2-methoxyphenyl)-2-[(2E)-2-{[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]methylene}hydrazino]-2-oxoacetamide

  • Molecular FormulaC23H23ClN4O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5265372

  • Double-bond stereo - Double-bond stereo

More details:

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

Acetic acid, 2-[(5-chloro-2-methoxyphenyl)amino]-2-oxo-, 2-[(1E)-[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]methylene]hydrazide [ACD/Index Name]
N-(5-Chlor-2-methoxyphenyl)-2-[(2E)-2-{[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]methylen}hydrazino]-2-oxoacetamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2-methoxyphenyl)-2-[(2E)-2-{[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]methylene}hydrazino]-2-oxoacetamide [ACD/IUPAC Name]
N-(5-Chloro-2-méthoxyphényl)-2-[(2E)-2-{[2,5-diméthyl-1-(4-méthylphényl)-1H-pyrrol-3-yl]méthylène}hydrazino]-2-oxoacétamide [French] [ACD/IUPAC Name]
358370-02-2 [RN]
N-(5-chloro-2-methoxyphenyl)-2-[(2E)-2-{[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]methylidene}hydrazinyl]-2-oxoacetamide
N-(5-Chloro-2-methoxy-phenyl)-2-[N'-(2,5-dimethyl-1-p-tolyl-1H-pyrrol-3-ylmethylene)-hydrazino]-2-oxo-acetamide
N-(5-chloro-2-methoxyphenyl)-N'-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]oxamide
UBNIEWJAJMIGNS-DHRITJCHSA-N

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

AN-648/40874145 [DBID]

    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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.56E-016  (Modified Grain method)
    Subcooled liquid VP: 8.38E-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):  0.1204
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7119 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.106E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -16.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8622
   Biowin2 (Non-Linear Model)     :   0.8071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6857  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1261  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0848
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8813
 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):  1.12E-010 Pa (8.38E-013 mm Hg)
  Log Koa (Koawin est  ): 21.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E+004 
       Octanol/air (Koa) model:  6.5E+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 = 208.6776 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 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    :  4.677E+004
      Log Koc:  4.670 

 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 = 3.053 (BCF = 1130)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  6.84E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.793E+015  hours   (7.472E+013 days)
    Half-Life from Model Lake : 1.956E+016  hours   (8.151E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       2.35e-006       1.23         1000       
   Water     3.11            4.32e+003    1000       
   Soil      85.6            8.64e+003    1000       
   Sediment  11.3            3.89e+004    0          
     Persistence Time: 9.17e+003 hr

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