ChemSpider 2D Image | 1-pyrimidin-2-ylpiperidine-4-carboxamide | C10H14N4O

1-pyrimidin-2-ylpiperidine-4-carboxamide

  • Molecular FormulaC10H14N4O
  • Average mass206.244 Da
  • Monoisotopic mass206.116760 Da
  • ChemSpider ID3019555

More details:

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

1-(2-Pyrimidinyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-(2-Pyrimidinyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
1-(2-Pyrimidinyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-pyrimidin-2-ylpiperidine-4-carboxamide
4-Piperidinecarboxamide, 1-(2-pyrimidinyl)- [ACD/Index Name]
[338780-42-0] [RN]
1-(pyrimidin-2-yl)piperidine-4-carboxamide
1-Pyrimidin-2-yl-piperidine-4-carboxylic acid amide
338780-42-0 [RN]
MFCD00140510 [MDL number]

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

A3902/0166020 [DBID]
Bionet2_000230 [DBID]
ZINC02508482 [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: 472.8±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 239.7±29.6 °C
    Index of Refraction: 1.579
    Molar Refractivity: 55.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.11
    ACD/LogD (pH 5.5): 0.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 26.65
    ACD/LogD (pH 7.4): 0.32
    ACD/BCF (pH 7.4): 1.03
    ACD/KOC (pH 7.4): 35.63
    Polar Surface Area: 72 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 60.7±3.0 dyne/cm
    Molar Volume: 166.6±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) =  0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.84E-007  (Modified Grain method)
    Subcooled liquid VP: 1.86E-005 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):  1177
       log Kow used: 0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2024e+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 :   2.58E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.808E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.27  (KowWin est)
  Log Kaw used:  -8.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6542
   Biowin2 (Non-Linear Model)     :   0.6338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4344  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4676  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2564
   Biowin6 (MITI Non-Linear Model):   0.0993
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5335
 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):  0.00248 Pa (1.86E-005 mm Hg)
  Log Koa (Koawin est  ): 9.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00121 
       Octanol/air (Koa) model:  0.000434 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0419 
       Mackay model           :  0.0882 
       Octanol/air (Koa) model:  0.0335 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.8175 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.477 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.065 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.74
      Log Koc:  1.688 

 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: 0.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.259E+007  hours   (1.358E+006 days)
    Half-Life from Model Lake : 3.555E+008  hours   (1.481E+007 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       0.000375        4.95         1000       
   Water     45.2            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 989 hr

    Click to predict properties on the Chemicalize site


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