ChemSpider 2D Image | 6-(2,6-Dichlorophenyl)-8-methyl-2-{[3-(4-morpholinyl)propyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one | C21H23Cl2N5O2

6-(2,6-Dichlorophenyl)-8-methyl-2-{[3-(4-morpholinyl)propyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one

  • Molecular FormulaC21H23Cl2N5O2
  • Average mass448.346 Da
  • Monoisotopic mass447.122894 Da
  • ChemSpider ID4485047

More details:

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

6-(2,6-Dichlorophenyl)-8-methyl-2-{[3-(4-morpholinyl)propyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one [ACD/IUPAC Name]
6-(2,6-Dichlorophényl)-8-méthyl-2-{[3-(4-morpholinyl)propyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one [French] [ACD/IUPAC Name]
6-(2,6-Dichlorphenyl)-8-methyl-2-{[3-(4-morpholinyl)propyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-on [German] [ACD/IUPAC Name]
Pyrido[2,3-d]pyrimidin-7(8H)-one, 6-(2,6-dichlorophenyl)-8-methyl-2-[[3-(4-morpholinyl)propyl]amino]- [ACD/Index Name]
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 30
6-(2,6-Dichloro-phenyl)-8-methyl-2-(3-morpholin-4-yl-propylamino)-8H-pyrido[2,3-d]pyrimidin-7-one
6-(2,6-dichlorophenyl)-8-methyl-2-(3-morpholinopropylamino)pyrido[2,3-d]pyrimidin-7(8H)-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 626.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 332.7±34.3 °C
Index of Refraction: 1.638
Molar Refractivity: 117.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 3.25
ACD/KOC (pH 5.5): 25.76
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 106.42
ACD/KOC (pH 7.4): 843.53
Polar Surface Area: 71 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 60.6±3.0 dyne/cm
Molar Volume: 326.7±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.76E-013  (Modified Grain method)
    Subcooled liquid VP: 1.98E-010 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):  1.017
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.051 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.921E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -15.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4070
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3425  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6695  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4572
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0832
 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):  2.64E-008 Pa (1.98E-010 mm Hg)
  Log Koa (Koawin est  ): 19.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  114 
       Octanol/air (Koa) model:  1.06E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.6652 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.656 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8259
      Log Koc:  3.917 

 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 = 2.164 (BCF = 145.8)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.16E+014  hours   (1.733E+013 days)
    Half-Life from Model Lake : 4.538E+015  hours   (1.891E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       3.95e-008       0.596        1000       
   Water     4.39            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.882           3.89e+004    0          
     Persistence Time: 7.85e+003 hr

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