ChemSpider 2D Image | 2-Methyl-5-[4-(trifluoromethyl)phenyl]-5,8-dihydropyrido[2,3-d]pyrimidine-4,7(1H,6H)-dione | C15H12F3N3O2

2-Methyl-5-[4-(trifluoromethyl)phenyl]-5,8-dihydropyrido[2,3-d]pyrimidine-4,7(1H,6H)-dione

  • Molecular FormulaC15H12F3N3O2
  • Average mass323.270 Da
  • Monoisotopic mass323.088165 Da
  • ChemSpider ID12937776

More details:

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

2-Methyl-5-[4-(trifluormethyl)phenyl]-5,8-dihydropyrido[2,3-d]pyrimidin-4,7(1H,6H)-dion [German] [ACD/IUPAC Name]
2-Methyl-5-[4-(trifluoromethyl)phenyl]-5,8-dihydropyrido[2,3-d]pyrimidine-4,7(1H,6H)-dione [ACD/IUPAC Name]
2-Méthyl-5-[4-(trifluorométhyl)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, 5,8-dihydro-4-hydroxy-2-methyl-5-[4-(trifluoromethyl)phenyl]-
Pyrido[2,3-d]pyrimidine-4,7(3H,6H)-dione, 5,8-dihydro-2-methyl-5-[4-(trifluoromethyl)phenyl]- [ACD/Index Name]
2-methyl-5-[4-(trifluoromethyl)phenyl]-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
2-methyl-5-[4-(trifluoromethyl)phenyl]-5,8-dihydropyrido[2,3-d]pyrimidine-4,7(3H,6H)-dione
4-Hydroxy-2-methyl-5-(4-trifluoromethyl-phenyl)-5,8-dihydro-6H-pyrido[2,3-d]pyrimidin-7-one
4-hydroxy-2-methyl-5-[4-(trifluoromethyl)phenyl]-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one
879772-98-2 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.630
    Molar Refractivity: 74.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.51
    ACD/LogD (pH 5.5): 1.27
    ACD/BCF (pH 5.5): 5.39
    ACD/KOC (pH 5.5): 116.26
    ACD/LogD (pH 7.4): 1.26
    ACD/BCF (pH 7.4): 5.39
    ACD/KOC (pH 7.4): 116.11
    Polar Surface Area: 71 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 45.9±7.0 dyne/cm
    Molar Volume: 210.4±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-013  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  62.19
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.288 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.927E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5482
   Biowin2 (Non-Linear Model)     :   0.2156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7885  (months      )
   Biowin4 (Primary Survey Model) :   3.4493  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0990
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9623
 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):  1.81E-008 Pa (1.36E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  165 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.4661 E-12 cm3/molecule-sec
      Half-Life =     0.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.079 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.953E+004
      Log Koc:  4.470 

 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 = 1.246 (BCF = 17.62)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-015 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.596E+011  hours   (1.498E+010 days)
    Half-Life from Model Lake : 3.923E+012  hours   (1.635E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       0.000188        8.16         1000       
   Water     14.3            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.13            1.3e+004     0          
     Persistence Time: 2.39e+003 hr

    Click to predict properties on the Chemicalize site


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