ChemSpider 2D Image | 1-(2-Aminophenyl)-4-piperidinecarboxamide | C12H17N3O

1-(2-Aminophenyl)-4-piperidinecarboxamide

  • Molecular FormulaC12H17N3O
  • Average mass219.283 Da
  • Monoisotopic mass219.137161 Da
  • ChemSpider ID16811938

More details:

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

1-(2-Aminophenyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-(2-Aminophenyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
1-(2-Aminophényl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-(2-aminophenyl)piperidine-4-carboxamide
4-Piperidinecarboxamide, 1-(2-aminophenyl)- [ACD/Index Name]
954587-51-0 [RN]
[954587-51-0] [RN]
1-(2-Aminophenyl)piperidine-4-carb oxamide
1-(2-Amino-phenyl)-piperidine-4-carboxylic acid amide
MFCD09740101 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 469.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 237.5±28.7 °C
    Index of Refraction: 1.612
    Molar Refractivity: 63.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.48
    ACD/LogD (pH 5.5): -1.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.06
    ACD/LogD (pH 7.4): 0.33
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 28.83
    Polar Surface Area: 72 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 57.2±3.0 dyne/cm
    Molar Volume: 182.4±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.02E-008  (Modified Grain method)
    Subcooled liquid VP: 3.15E-006 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):  1.186e+004
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61930 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.194E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -12.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4143
   Biowin2 (Non-Linear Model)     :   0.1760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2706  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3404  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0681
   Biowin6 (MITI Non-Linear Model):   0.0244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9068
 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):  0.00042 Pa (3.15E-006 mm Hg)
  Log Koa (Koawin est  ): 13.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00714 
       Octanol/air (Koa) model:  4.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.205 
       Mackay model           :  0.364 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.5301 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.284 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  743.5
      Log Koc:  2.871 

 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: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.829E+011  hours   (7.621E+009 days)
    Half-Life from Model Lake : 1.995E+012  hours   (8.314E+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       8.61e-008       1.09         1000       
   Water     44.1            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1e+003 hr

    Click to predict properties on the Chemicalize site


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