ChemSpider 2D Image | 1-{2-[(4-Chlorophenyl)amino]-2-oxoethyl}-4-piperidinecarboxamide | C14H18ClN3O2

1-{2-[(4-Chlorophenyl)amino]-2-oxoethyl}-4-piperidinecarboxamide

  • Molecular FormulaC14H18ClN3O2
  • Average mass295.765 Da
  • Monoisotopic mass295.108765 Da
  • ChemSpider ID675869

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

1-{2-[(4-Chlorophenyl)amino]-2-oxoethyl}-4-piperidinecarboxamide [ACD/IUPAC Name]
1-{2-[(4-Chlorophényl)amino]-2-oxoéthyl}-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-{2-[(4-Chlorphenyl)amino]-2-oxoethyl}-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-Piperidineacetamide, 4-(aminocarbonyl)-N-(4-chlorophenyl)- [ACD/Index Name]
1-(2-((4-chlorophenyl)amino)-2-oxoethyl)piperidine-4-carboxamide
1-[(4-Chloro-phenylcarbamoyl)-methyl]-piperidine-4-carboxylic acid amide
1-[2-(4-chloroanilino)-2-oxoethyl]-4-piperidinecarboxamide
1-[2-(4-chloroanilino)-2-oxoethyl]piperidine-4-carboxamide
1-{2-[(4-chlorophenyl)amino]-2-oxoethyl}piperidine-4-carboxamide
105558-35-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03058383 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 562.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 294.0±30.1 °C
Index of Refraction: 1.607
Molar Refractivity: 78.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.03
ACD/KOC (pH 5.5): 39.27
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.63
ACD/KOC (pH 7.4): 147.48
Polar Surface Area: 75 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 226.4±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) =  0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-010  (Modified Grain method)
    Subcooled liquid VP: 1.3E-008 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):  3669
       log Kow used: 0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3794e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.177E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.64  (KowWin est)
  Log Kaw used:  -12.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6394
   Biowin2 (Non-Linear Model)     :   0.4882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9757  (months      )
   Biowin4 (Primary Survey Model) :   3.3785  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1805
   Biowin6 (MITI Non-Linear Model):   0.0273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5731
 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):  1.73E-006 Pa (1.3E-008 mm Hg)
  Log Koa (Koawin est  ): 12.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73 
       Octanol/air (Koa) model:  2.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.6700 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.160 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  841.3
      Log Koc:  2.925 

 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: 0.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.99E+010  hours   (3.746E+009 days)
    Half-Life from Model Lake : 9.808E+011  hours   (4.086E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.25e-005       2.32         1000       
   Water     46.5            1.44e+003    1000       
   Soil      53.4            2.88e+003    1000       
   Sediment  0.0944          1.3e+004     0          
     Persistence Time: 1.22e+003 hr




                    

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