ChemSpider 2D Image | 1-(5-Nitro-2-pyridinyl)-4-piperidinecarboxamide | C11H14N4O3

1-(5-Nitro-2-pyridinyl)-4-piperidinecarboxamide

  • Molecular FormulaC11H14N4O3
  • Average mass250.254 Da
  • Monoisotopic mass250.106583 Da
  • ChemSpider ID2416600

More details:

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

1-(5-Nitro-2-pyridinyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-(5-Nitro-2-pyridinyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
1-(5-Nitro-2-pyridinyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-(5-Nitropyridin-2-yl)piperidine-4-carboxamide
4-Piperidinecarboxamide, 1-(5-nitro-2-pyridinyl)- [ACD/Index Name]
752944-99-3 [RN]
878440-80-3 [RN]
[752944-99-3] [RN]
1-(5-nitro-2-pyridyl)piperidine-4-carboxamide
2-(4-Carbamoylpiperidin-1-yl)-4-nitropyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3985/0169745 [DBID]
BAS 13695111 [DBID]
MFCD07021575 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 542.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 281.6±30.1 °C
    Index of Refraction: 1.605
    Molar Refractivity: 63.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.44
    ACD/LogD (pH 5.5): 0.56
    ACD/BCF (pH 5.5): 1.54
    ACD/KOC (pH 5.5): 45.83
    ACD/LogD (pH 7.4): 0.62
    ACD/BCF (pH 7.4): 1.73
    ACD/KOC (pH 7.4): 51.42
    Polar Surface Area: 105 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 65.3±3.0 dyne/cm
    Molar Volume: 185.2±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-008  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  2265
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.587e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.649E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -14.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1737
   Biowin2 (Non-Linear Model)     :   0.0144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9534  (months      )
   Biowin4 (Primary Survey Model) :   3.2770  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0957
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1065
 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):  0.000147 Pa (1.1E-006 mm Hg)
  Log Koa (Koawin est  ): 15.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  466 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.425 
       Mackay model           :  0.621 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.0058 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.377 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.523 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  518.6
      Log Koc:  2.715 

 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: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.337E+013  hours   (5.569E+011 days)
    Half-Life from Model Lake : 1.458E+014  hours   (6.075E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.52e-009       6.75         1000       
   Water     45.9            1.44e+003    1000       
   Soil      54              2.88e+003    1000       
   Sediment  0.094           1.3e+004     0          
     Persistence Time: 1.24e+003 hr

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