ChemSpider 2D Image | 5-(4-Chlorophenyl)-7-phenylpyrido[2,3-d]pyrimidin-4-amine | C19H13ClN4

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

  • Molecular FormulaC19H13ClN4
  • Average mass332.786 Da
  • Monoisotopic mass332.082886 Da
  • ChemSpider ID1037289

More details:

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

5-(4-Chlorophenyl)-7-phenylpyrido[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
5-(4-Chlorophényl)-7-phénylpyrido[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
5-(4-Chlorphenyl)-7-phenylpyrido[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
Pyrido[2,3-d]pyrimidin-4-amine, 5-(4-chlorophenyl)-7-phenyl- [ACD/Index Name]
105387-97-1 [RN]
5-(4-chlorophenyl)-7-phenylpyrido[2,3-d]pyrimidin-4-ylamine
AC1LO6DX
AGN-PC-0K2D6B
AKOS003107443
MCULE-1698209064
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-476/15578130 [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: 539.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±3.0 kJ/mol
    Flash Point: 279.9±30.1 °C
    Index of Refraction: 1.708
    Molar Refractivity: 96.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 783.99
    ACD/KOC (pH 5.5): 4089.72
    ACD/LogD (pH 7.4): 4.12
    ACD/BCF (pH 7.4): 794.46
    ACD/KOC (pH 7.4): 4144.29
    Polar Surface Area: 65 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 64.2±3.0 dyne/cm
    Molar Volume: 248.0±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-011  (Modified Grain method)
    Subcooled liquid VP: 4.35E-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):  1.502
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9504 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.76E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.571E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -13.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3010
   Biowin2 (Non-Linear Model)     :   0.0210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1442  (months      )
   Biowin4 (Primary Survey Model) :   3.0988  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3390
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6756
 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):  5.8E-007 Pa (4.35E-009 mm Hg)
  Log Koa (Koawin est  ): 17.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17 
       Octanol/air (Koa) model:  2.33E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8868 E-12 cm3/molecule-sec
      Half-Life =     0.770 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.243 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.768E+005
      Log Koc:  5.890 

 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 = 2.653 (BCF = 449.8)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.854E+012  hours   (7.726E+010 days)
    Half-Life from Model Lake : 2.023E+013  hours   (8.429E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       7.96e-007       18.5         1000       
   Water     7.97            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  5.54            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

    Click to predict properties on the Chemicalize site


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