ChemSpider 2D Image | 5-({2,5-Dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione | C18H14F3N3O3

5-({2,5-Dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC18H14F3N3O3
  • Average mass377.317 Da
  • Monoisotopic mass377.098724 Da
  • ChemSpider ID1130074

More details:

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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]methylene]- [ACD/Index Name]
5-({2,5-Dimethyl-1-[3-(trifluormethyl)phenyl]-1H-pyrrol-3-yl}methylen)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-({2,5-Dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-({2,5-Diméthyl-1-[3-(trifluorométhyl)phényl]-1H-pyrrol-3-yl}méthylène)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-({2,5-Dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methylene)pyrimidine-2,4,6(1H,3H,5H)-trione
327085-24-5 [RN]
5-({2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
5-[2,5-Dimethyl-1-(3-trifluoromethyl-phenyl)-1H-pyrrol-3-ylmethylene]-pyrimidine-2,4,6-trione

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

ZINC01185803 [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: 1.608
    Molar Refractivity: 90.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 2.75
    ACD/BCF (pH 5.5): 72.21
    ACD/KOC (pH 5.5): 741.29
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 32.04
    ACD/KOC (pH 7.4): 328.92
    Polar Surface Area: 80 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 44.9±7.0 dyne/cm
    Molar Volume: 261.1±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.85E-016  (Modified Grain method)
    Subcooled liquid VP: 6.99E-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):  4.344
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.95952 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.829E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -17.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1568
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7027  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8919  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2281
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4581
 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):  9.32E-011 Pa (6.99E-013 mm Hg)
  Log Koa (Koawin est  ): 20.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22E+004 
       Octanol/air (Koa) model:  1.69E+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 = 210.9173 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  5.819E+004
      Log Koc:  4.765 

 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 = 1.994 (BCF = 98.63)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.015E+016  hours   (4.231E+014 days)
    Half-Life from Model Lake : 1.108E+017  hours   (4.616E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       5.64e-007       1.11         1000       
   Water     4.81            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.523           3.89e+004    0          
     Persistence Time: 7.58e+003 hr

    Click to predict properties on the Chemicalize site


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