ChemSpider 2D Image | (5Z)-1-(4-Chlorophenyl)-5-(1-{[3-(trifluoromethyl)phenyl]amino}ethylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione | C19H13ClF3N3O3

(5Z)-1-(4-Chlorophenyl)-5-(1-{[3-(trifluoromethyl)phenyl]amino}ethylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC19H13ClF3N3O3
  • Average mass423.773 Da
  • Monoisotopic mass423.059753 Da
  • ChemSpider ID4751863

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-1-(4-Chlorophenyl)-5-(1-{[3-(trifluoromethyl)phenyl]amino}ethylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5Z)-1-(4-Chlorophényl)-5-(1-{[3-(trifluorométhyl)phényl]amino}éthylidène)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
(5Z)-1-(4-Chlorphenyl)-5-(1-{[3-(trifluormethyl)phenyl]amino}ethyliden)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
2,4(3H,5H)-pyrimidinedione, 3-(4-chlorophenyl)-6-hydroxy-5-[1-[[3-(trifluoromethyl)phenyl]amino]ethylidene]-, (5Z)-
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-(4-chlorophenyl)-5-[1-[[3-(trifluoromethyl)phenyl]amino]ethylidene]-, (5Z)- [ACD/Index Name]
(5Z)-1-(4-Chlorophenyl)-5-(1-{[3-(trifluoromethyl)phenyl]amino}ethylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
(5Z)-1-(4-chlorophenyl)-5-[1-[3-(trifluoromethyl)anilino]ethylidene]-1,3-diazinane-2,4,6-trione
(5Z)-3-(4-chlorophenyl)-6-hydroxy-5-(1-{[3-(trifluoromethyl)phenyl]amino}ethylidene)pyrimidine-2,4(3H,5H)-dione
840486-35-3 [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: 1.613
    Molar Refractivity: 98.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 283.30
    ACD/KOC (pH 5.5): 1943.35
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 48.25
    ACD/KOC (pH 7.4): 330.99
    Polar Surface Area: 79 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 281.9±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  671.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.79E-016  (Modified Grain method)
    Subcooled liquid VP: 9.35E-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):  5.535
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030904 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.863E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -14.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3908
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4082  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6882  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5818
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6870
 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):  1.25E-010 Pa (9.35E-013 mm Hg)
  Log Koa (Koawin est  ): 17.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E+004 
       Octanol/air (Koa) model:  2.77E+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 =  18.3016 E-12 cm3/molecule-sec
      Half-Life =     0.584 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.013 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    :  2.485E+004
      Log Koc:  4.395 

 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 = 1.640 (BCF = 43.62)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.064E+012  hours   (2.11E+011 days)
    Half-Life from Model Lake : 5.525E+013  hours   (2.302E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       0.000996        8.88         1000       
   Water     6.62            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  0.207           3.89e+004    0          
     Persistence Time: 6.56e+003 hr

    Click to predict properties on the Chemicalize site


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