ChemSpider 2D Image | 6-{[4-(4-Fluorophenyl)-5-{[3-(trifluoromethyl)benzyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}-2,4(1H,3H)-pyrimidinedione | C21H15F4N5O2S

6-{[4-(4-Fluorophenyl)-5-{[3-(trifluoromethyl)benzyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC21H15F4N5O2S
  • Average mass477.435 Da
  • Monoisotopic mass477.088257 Da
  • ChemSpider ID2527862

More details:

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

2,4(1H,3H)-Pyrimidinedione, 6-[[4-(4-fluorophenyl)-5-[[[3-(trifluoromethyl)phenyl]methyl]thio]-4H-1,2,4-triazol-3-yl]methyl]- [ACD/Index Name]
6-{[4-(4-Fluorophenyl)-5-{[3-(trifluoromethyl)benzyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
6-{[4-(4-Fluorophényl)-5-{[3-(trifluorométhyl)benzyl]sulfanyl}-4H-1,2,4-triazol-3-yl]méthyl}-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
6-{[4-(4-Fluorphenyl)-5-{[3-(trifluormethyl)benzyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
6-((4-(4-fluorophenyl)-5-((3-(trifluoromethyl)benzyl)thio)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione
6-[[4-(4-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
892472-51-4 [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: 1.658
    Molar Refractivity: 114.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.91
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 209.62
    ACD/KOC (pH 5.5): 1594.62
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 151.13
    ACD/KOC (pH 7.4): 1149.74
    Polar Surface Area: 114 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 51.5±7.0 dyne/cm
    Molar Volume: 311.9±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-016  (Modified Grain method)
    Subcooled liquid VP: 4.34E-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):  0.1707
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0046743 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.413E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -16.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7555
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1493  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8294  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6782
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1300
 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):  5.79E-011 Pa (4.34E-013 mm Hg)
  Log Koa (Koawin est  ): 21.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.18E+004 
       Octanol/air (Koa) model:  5.71E+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 =  29.0463 E-12 cm3/molecule-sec
      Half-Life =     0.368 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.419 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    :  1.08E+007
      Log Koc:  7.033 

 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 = 2.696 (BCF = 497)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.738E+015  hours   (1.974E+014 days)
    Half-Life from Model Lake : 5.169E+016  hours   (2.154E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       2e-006          6.47         1000       
   Water     3.67            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  4.48            3.89e+004    0          
     Persistence Time: 8.48e+003 hr

    Click to predict properties on the Chemicalize site


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