ChemSpider 2D Image | 2-[(2E)-2-{[1-(4-Chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}hydrazino]-N-cyclopentyl-2-oxoacetamide | C20H23ClN4O2

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

  • Molecular FormulaC20H23ClN4O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5268788

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(2E)-2-{[1-(4-Chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}hydrazino]-N-cyclopentyl-2-oxoacetamide [ACD/IUPAC Name]
2-[(2E)-2-{[1-(4-Chlorophényl)-2,5-diméthyl-1H-pyrrol-3-yl]méthylène}hydrazino]-N-cyclopentyl-2-oxoacétamide [French] [ACD/IUPAC Name]
2-[(2E)-2-{[1-(4-Chlorphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylen}hydrazino]-N-cyclopentyl-2-oxoacetamid [German] [ACD/IUPAC Name]
Acetic acid, 2-(cyclopentylamino)-2-oxo-, 2-[(1E)-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene]hydrazide [ACD/Index Name]
2-[(2E)-2-{[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}hydrazinyl]-N-cyclopentyl-2-oxoacetamide
350993-52-1 [RN]
N'-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-cyclopentyloxamide
OYQMERVNOYRWMZ-WSDLNYQXSA-N

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

AO-081/13877127 [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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.03E-014  (Modified Grain method)
    Subcooled liquid VP: 2.73E-011 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):  0.9035
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  181.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.397E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -14.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7004
   Biowin2 (Non-Linear Model)     :   0.3418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9337  (months      )
   Biowin4 (Primary Survey Model) :   3.1926  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1004
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7623
 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):  3.64E-009 Pa (2.73E-011 mm Hg)
  Log Koa (Koawin est  ): 18.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  824 
       Octanol/air (Koa) model:  1.79E+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 = 224.5309 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 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    :  1.943E+004
      Log Koc:  4.288 

 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 = 2.556 (BCF = 359.7)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.017E+013  hours   (8.403E+011 days)
    Half-Life from Model Lake :   2.2E+014  hours   (9.167E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       1.57e-005       1.14         1000       
   Water     8.17            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.27            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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