ChemSpider 2D Image | (5E)-1-(4-Methylphenyl)-5-(1-{[3-(trifluoromethyl)phenyl]amino}propylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione | C21H18F3N3O3

(5E)-1-(4-Methylphenyl)-5-(1-{[3-(trifluoromethyl)phenyl]amino}propylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC21H18F3N3O3
  • Average mass417.381 Da
  • Monoisotopic mass417.130035 Da
  • ChemSpider ID5969430

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-1-(4-Methylphenyl)-5-(1-{[3-(trifluormethyl)phenyl]amino}propyliden)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
(5E)-1-(4-Methylphenyl)-5-(1-{[3-(trifluoromethyl)phenyl]amino}propylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5E)-1-(4-Méthylphényl)-5-(1-{[3-(trifluorométhyl)phényl]amino}propylidène)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
2,4(3H,5H)-pyrimidinedione, 6-hydroxy-3-(4-methylphenyl)-5-[1-[[3-(trifluoromethyl)phenyl]amino]propylidene]-, (5E)-
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-(4-methylphenyl)-5-[1-[[3-(trifluoromethyl)phenyl]amino]propylidene]-, (5E)- [ACD/Index Name]
(5E)-1-(4-methylphenyl)-5-[1-[3-(trifluoromethyl)anilino]propylidene]-1,3-diazinane-2,4,6-trione
(5E)-6-hydroxy-3-(4-methylphenyl)-5-(1-{[3-(trifluoromethyl)phenyl]amino}propylidene)pyrimidine-2,4(3H,5H)-dione
578755-07-4 [RN]

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

ZINC05369649 [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: 1.594
    Molar Refractivity: 102.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.45
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 293.75
    ACD/KOC (pH 5.5): 2002.11
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 59.18
    ACD/KOC (pH 7.4): 403.35
    Polar Surface Area: 79 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 302.7±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-016  (Modified Grain method)
    Subcooled liquid VP: 7.09E-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):  2.797
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01297 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.373E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -13.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1507
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5540  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7942  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4781
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6305
 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):  9.45E-011 Pa (7.09E-013 mm Hg)
  Log Koa (Koawin est  ): 17.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17E+004 
       Octanol/air (Koa) model:  3.44E+004 
   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 =  30.9985 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.141 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  4.801E+004
      Log Koc:  4.681 

 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 = 1.943 (BCF = 87.69)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.545E+012  hours   (1.06E+011 days)
    Half-Life from Model Lake : 2.776E+013  hours   (1.157E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.00224         6.17         1000       
   Water     5.08            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.454           3.89e+004    0          
     Persistence Time: 7.27e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement