ChemSpider 2D Image | 2-Methyl-3-(1-piperidinylmethyl)pyrido[2,3-d]pyrimidin-4(3H)-one | C14H18N4O

2-Methyl-3-(1-piperidinylmethyl)pyrido[2,3-d]pyrimidin-4(3H)-one

  • Molecular FormulaC14H18N4O
  • Average mass258.319 Da
  • Monoisotopic mass258.148071 Da
  • ChemSpider ID113342

More details:

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

2-Methyl-3-(1-piperidinylmethyl)pyrido[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
2-Methyl-3-(1-piperidinylmethyl)pyrido[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
2-Méthyl-3-(1-pipéridinylméthyl)pyrido[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
Pyrido[2,3-d]pyrimidin-4(3H)-one, 2-methyl-3-(1-piperidinylmethyl)- [ACD/Index Name]
101204-88-0 [RN]
2-methyl-3-(piperidin-1-ylmethyl)pyrido[2,3-d]pyrimidin-4(3h)-one
2-methyl-3-(piperidin-1-ylmethyl)pyrido[2,3-d]pyrimidin-4-one
2-Methyl-3-(piperidinomethyl)pyrido(2,3-d)pyrimidin-4(3H)-one
LK 42/82
LK 42-82
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 423.5±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 210.0±30.4 °C
Index of Refraction: 1.664
Molar Refractivity: 74.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): -1.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.01
Polar Surface Area: 49 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 51.9±7.0 dyne/cm
Molar Volume: 199.9±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.87E-008  (Modified Grain method)
    Subcooled liquid VP: 3.39E-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):  1460
       log Kow used: 1.36 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.298E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -11.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4749
   Biowin2 (Non-Linear Model)     :   0.1383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1051  (months      )
   Biowin4 (Primary Survey Model) :   3.3737  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1250
   Biowin6 (MITI Non-Linear Model):   0.0338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1055
 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):  0.000452 Pa (3.39E-006 mm Hg)
  Log Koa (Koawin est  ): 12.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00664 
       Octanol/air (Koa) model:  0.611 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.193 
       Mackay model           :  0.347 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.6002 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.900 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.27 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5284
      Log Koc:  3.723 

 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 = 0.349 (BCF = 2.233)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.182E+009  hours   (1.743E+008 days)
    Half-Life from Model Lake : 4.563E+010  hours   (1.901E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       2.84e-006       1.8          1000       
   Water     37.5            1.44e+003    1000       
   Soil      62.4            2.88e+003    1000       
   Sediment  0.0898          1.3e+004     0          
     Persistence Time: 1.42e+003 hr

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