ChemSpider 2D Image | 1-(3-Formyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-4-piperidinecarboxamide | C15H16N4O3

1-(3-Formyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-4-piperidinecarboxamide

  • Molecular FormulaC15H16N4O3
  • Average mass300.313 Da
  • Monoisotopic mass300.122253 Da
  • ChemSpider ID791129

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

1-(3-Formyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-(3-Formyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-4-piperidinecarboxamide [ACD/IUPAC Name]
1-(3-Formyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-(3-formyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)- [ACD/Index Name]
636991-30-5 [RN]
1-(3-formyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
1-(3-Formyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-piperidine-4-carboxylic acid amide
1-(3-formyl-4-oxo-5-hydropyridino[1,2-a]pyrimidin-2-yl)piperidine-4-carboxamid e
1-(3-formyl-4-oxo-5-hydropyridino[1,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
1-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00484994 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 545.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 283.4±32.9 °C
Index of Refraction: 1.709
Molar Refractivity: 79.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.76
ACD/LogD (pH 5.5): -1.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.58
ACD/LogD (pH 7.4): -1.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.58
Polar Surface Area: 96 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 66.6±7.0 dyne/cm
Molar Volume: 203.5±7.0 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) =  -1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-011  (Modified Grain method)
    Subcooled liquid VP: 3.97E-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):  7212
       log Kow used: -1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.06E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.441E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.27  (KowWin est)
  Log Kaw used:  -14.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1042
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1946  (months      )
   Biowin4 (Primary Survey Model) :   3.7339  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5146
   Biowin6 (MITI Non-Linear Model):   0.1769
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9867
 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):  5.29E-007 Pa (3.97E-009 mm Hg)
  Log Koa (Koawin est  ): 13.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.67 
       Octanol/air (Koa) model:  4.57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.4681 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.577 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.910000 E-17 cm3/molecule-sec
      Half-Life =     0.394 Days (at 7E11 mol/cm3)
      Half-Life =      9.452 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  403.9
      Log Koc:  2.606 

 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: -1.27 (estimated)

 Volatilization from Water:
    Henry LC:  7.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.437E+013  hours   (5.988E+011 days)
    Half-Life from Model Lake : 1.568E+014  hours   (6.532E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.77e-007       1.03         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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