ChemSpider 2D Image | 1-{3-[(2,4-Dimethoxyphenyl)amino]-3-oxopropyl}-4-piperidinecarboxamide | C17H25N3O4

1-{3-[(2,4-Dimethoxyphenyl)amino]-3-oxopropyl}-4-piperidinecarboxamide

  • Molecular FormulaC17H25N3O4
  • Average mass335.398 Da
  • Monoisotopic mass335.184509 Da
  • ChemSpider ID675487

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

1-{3-[(2,4-Dimethoxyphenyl)amino]-3-oxopropyl}-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-{3-[(2,4-Dimethoxyphenyl)amino]-3-oxopropyl}-4-piperidinecarboxamide [ACD/IUPAC Name]
1-{3-[(2,4-Diméthoxyphényl)amino]-3-oxopropyl}-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-Piperidinepropanamide, 4-(aminocarbonyl)-N-(2,4-dimethoxyphenyl)- [ACD/Index Name]
1-[2-(2,4-Dimethoxy-phenylcarbamoyl)-ethyl]-piperidine-4-carboxylic acid amide
1-[3-(2,4-dimethoxyanilino)-3-oxopropyl]-4-piperidinecarboxamide
1-[3-(2,4-dimethoxyanilino)-3-oxopropyl]piperidine-4-carboxamide
1-{2-[N-(2,4-dimethoxyphenyl)carbamoyl]ethyl}piperidine-4-carboxamide
1-{3-[(2,4-dimethoxyphenyl)amino]-3-oxopropyl}piperidine-4-carboxamide
429625-04-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03086658 [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: 589.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.0±3.0 kJ/mol
    Flash Point: 310.3±30.1 °C
    Index of Refraction: 1.568
    Molar Refractivity: 91.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.32
    ACD/LogD (pH 5.5): -1.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 21.80
    Polar Surface Area: 94 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 279.0±3.0 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) =  -0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-012  (Modified Grain method)
    Subcooled liquid VP: 1.22E-009 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):  685.8
       log Kow used: -0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49478 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.990E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.31  (KowWin est)
  Log Kaw used:  -15.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0667
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9785  (months      )
   Biowin4 (Primary Survey Model) :   3.6409  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4889
   Biowin6 (MITI Non-Linear Model):   0.1817
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8525
 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):  1.63E-007 Pa (1.22E-009 mm Hg)
  Log Koa (Koawin est  ): 15.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.4 
       Octanol/air (Koa) model:  834 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.9894 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.507 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  495.5
      Log Koc:  2.695 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.038E+014  hours   (1.266E+013 days)
    Half-Life from Model Lake : 3.314E+015  hours   (1.381E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.72e-008       0.984        1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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