ChemSpider 2D Image | 7-(4-Methoxyphenyl)-5-phenylpyrido[2,3-d]pyrimidin-4-amine | C20H16N4O

7-(4-Methoxyphenyl)-5-phenylpyrido[2,3-d]pyrimidin-4-amine

  • Molecular FormulaC20H16N4O
  • Average mass328.367 Da
  • Monoisotopic mass328.132416 Da
  • ChemSpider ID2095351

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

7-(4-Methoxyphenyl)-5-phenylpyrido[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
7-(4-Methoxyphenyl)-5-phenylpyrido[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
7-(4-Méthoxyphényl)-5-phénylpyrido[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
Pyrido[2,3-d]pyrimidin-4-amine, 7-(4-methoxyphenyl)-5-phenyl- [ACD/Index Name]
[7-(4-methoxyphenyl)-5-phenyl-pyrido[2,3-d]pyrimidin-4-yl]amine
138172-37-9 [RN]
7-(4-methoxyphenyl)-5-phenylpyrido[2,3-d]pyrimidin-4-ylamine
AC1MDUJV
AGN-PC-0KLMHY
CHEMBL1324779
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-476/15578132 [DBID]
Maybridge3_002903 [DBID]
ZINC00131450 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 545.4±50.0 °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: 283.7±30.1 °C
    Index of Refraction: 1.682
    Molar Refractivity: 98.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 281.55
    ACD/KOC (pH 5.5): 1947.80
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 294.09
    ACD/KOC (pH 7.4): 2034.58
    Polar Surface Area: 74 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 260.1±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 3.25E-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):  4.834
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7388 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.841E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -14.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6175
   Biowin2 (Non-Linear Model)     :   0.6192
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3024  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3476  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1364
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1748
 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):  4.33E-007 Pa (3.25E-009 mm Hg)
  Log Koa (Koawin est  ): 18.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92 
       Octanol/air (Koa) model:  8.05E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3826 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.090 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.414E+005
      Log Koc:  5.533 

 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 = 2.219 (BCF = 165.6)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.306E+013  hours   (9.61E+011 days)
    Half-Life from Model Lake : 2.516E+014  hours   (1.048E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       1.39e-007       8.18         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.61            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


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