ChemSpider 2D Image | 5-(4-Fluorophenyl)-1,3,7-trimethyl-N-(2-methylphenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxamide | C24H23FN4O3

5-(4-Fluorophenyl)-1,3,7-trimethyl-N-(2-methylphenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxamide

  • Molecular FormulaC24H23FN4O3
  • Average mass434.463 Da
  • Monoisotopic mass434.175415 Da
  • ChemSpider ID4301874

More details:

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

5-(4-Fluorophenyl)-1,3,7-trimethyl-N-(2-methylphenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxamide [ACD/IUPAC Name]
5-(4-Fluorophényl)-1,3,7-triméthyl-N-(2-méthylphényl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxamide [French] [ACD/IUPAC Name]
5-(4-Fluorphenyl)-1,3,7-trimethyl-N-(2-methylphenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidin-6-carboxamid [German] [ACD/IUPAC Name]
Pyrido[2,3-d]pyrimidine-6-carboxamide, 5-(4-fluorophenyl)-1,2,3,4,5,8-hexahydro-1,3,7-trimethyl-N-(2-methylphenyl)-2,4-dioxo- [ACD/Index Name]
5-(4-Fluoro-phenyl)-1,3,7-trimethyl-2,4-dioxo-1,2,3,4,5,8-hexahydro-pyrido[2,3-d]pyrimidine-6-carboxylic acid o-tolylamide
5-(4-fluorophenyl)-1,3,7-trimethyl-N-(2-methylphenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide
727391-78-8 [RN]

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

MLS000332440 [DBID]
SMR000221693 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.661
    Molar Refractivity: 117.3±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 285.45
    ACD/KOC (pH 5.5): 1991.87
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 285.46
    ACD/KOC (pH 7.4): 1991.98
    Polar Surface Area: 82 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 61.2±5.0 dyne/cm
    Molar Volume: 317.4±5.0 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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-016  (Modified Grain method)
    Subcooled liquid VP: 3.61E-013 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):  11.09
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7239 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.66E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.577E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -16.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2040
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6526  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3460  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3044
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0098
 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):  4.81E-011 Pa (3.61E-013 mm Hg)
  Log Koa (Koawin est  ): 19.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.23E+004 
       Octanol/air (Koa) model:  3.19E+006 
   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 = 160.5189 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.800 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 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    :  4.908E+004
      Log Koc:  4.691 

 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 = 1.307 (BCF = 20.28)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  7.66E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.593E+015  hours   (6.638E+013 days)
    Half-Life from Model Lake : 1.738E+016  hours   (7.242E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       1.14e-005       1.07         1000       
   Water     10.6            4.32e+003    1000       
   Soil      89.3            8.64e+003    1000       
   Sediment  0.12            3.89e+004    0          
     Persistence Time: 5.13e+003 hr

    Click to predict properties on the Chemicalize site


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