ChemSpider 2D Image | 5-(2-Chloro-6-fluorophenyl)-2-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-4,7(1H,6H)-dione | C19H13ClFN3O2


  • Molecular FormulaC19H13ClFN3O2
  • Average mass369.777 Da
  • Monoisotopic mass369.068024 Da
  • ChemSpider ID21351441

More details:

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

5-(2-Chlor-6-fluorphenyl)-2-phenyl-5,8-dihydropyrido[2,3-d]pyrimidin-4,7(1H,6H)-dion [German] [ACD/IUPAC Name]
5-(2-Chloro-6-fluorophenyl)-2-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-4,7(1H,6H)-dione [ACD/IUPAC Name]
5-(2-Chloro-6-fluorophényl)-2-phényl-5,8-dihydropyrido[2,3-d]pyrimidine-4,7(1H,6H)-dione [French] [ACD/IUPAC Name]
Pyrido[2,3-d]pyrimidin-7(6H)-one, 5-(2-chloro-6-fluorophenyl)-5,8-dihydro-4-hydroxy-2-phenyl- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 415.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 205.2±28.7 °C
Index of Refraction: 1.644
Molar Refractivity: 93.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 333.58
ACD/KOC (pH 5.5): 1974.52
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 185.24
ACD/KOC (pH 7.4): 1096.51
Polar Surface Area: 75 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 59.6±3.0 dyne/cm
Molar Volume: 259.3±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-013  (Modified Grain method)
    Subcooled liquid VP: 3.42E-011 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):  0.3852
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49222 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.07E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.705E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -16.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0878
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7178  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0978
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8000
 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):  4.56E-009 Pa (3.42E-011 mm Hg)
  Log Koa (Koawin est  ): 21.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  658 
       Octanol/air (Koa) model:  3.99E+008 
   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 =  66.3570 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.934 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.481E+004
      Log Koc:  4.739 

 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 = 2.984 (BCF = 964.5)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  9.07E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.241E+015  hours   (5.172E+013 days)
    Half-Life from Model Lake : 1.354E+016  hours   (5.642E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       5.91e-008       3.87         1000       
   Water     3.24            4.32e+003    1000       
   Soil      87.2            8.64e+003    1000       
   Sediment  9.56            3.89e+004    0          
     Persistence Time: 9e+003 hr


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