ChemSpider 2D Image | 1,3-Dimethyl-5,5-bis[4-(trifluoromethyl)benzyl]-2,4,6(1H,3H,5H)-pyrimidinetrione | C22H18F6N2O3

1,3-Dimethyl-5,5-bis[4-(trifluoromethyl)benzyl]-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC22H18F6N2O3
  • Average mass472.380 Da
  • Monoisotopic mass472.122162 Da
  • ChemSpider ID1231405

More details:

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

1,3-Dimethyl-5,5-bis[[4-(trifluoromethyl)phenyl]methyl]-2,4,6(1H,3H,5H)-pyrimidinetrione
1,3-Dimethyl-5,5-bis[4-(trifluormethyl)benzyl]-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
1,3-Dimethyl-5,5-bis[4-(trifluoromethyl)benzyl]-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
1,3-Diméthyl-5,5-bis[4-(trifluorométhyl)benzyl]-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl-5,5-bis[[4-(trifluoromethyl)phenyl]methyl]- [ACD/Index Name]
477871-27-5 [RN]
1,3-dimethyl-5,5-bis({[4-(trifluoromethyl)phenyl]methyl})-1,3-diazinane-2,4,6-trione
MFCD02102410 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 476.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 242.2±31.5 °C
    Index of Refraction: 1.521
    Molar Refractivity: 103.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 4.32
    ACD/BCF (pH 5.5): 1128.71
    ACD/KOC (pH 5.5): 5328.91
    ACD/LogD (pH 7.4): 4.32
    ACD/BCF (pH 7.4): 1128.71
    ACD/KOC (pH 7.4): 5328.91
    Polar Surface Area: 58 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 40.3±3.0 dyne/cm
    Molar Volume: 340.1±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-013  (Modified Grain method)
    Subcooled liquid VP: 1.7E-010 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):  0.027
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0001972 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.291E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -10.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5928
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7675  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3269  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5662
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6643
 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):  2.27E-008 Pa (1.7E-010 mm Hg)
  Log Koa (Koawin est  ): 16.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  132 
       Octanol/air (Koa) model:  3.03E+003 
   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 =  10.3481 E-12 cm3/molecule-sec
      Half-Life =     1.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.403 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.825E+005
      Log Koc:  5.893 

 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 = 3.447 (BCF = 2802)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.618E+009  hours   (1.091E+008 days)
    Half-Life from Model Lake : 2.856E+010  hours   (1.19E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       0.00507         24.8         1000       
   Water     2.22            4.32e+003    1000       
   Soil      73.2            8.64e+003    1000       
   Sediment  24.6            3.89e+004    0          
     Persistence Time: 1.05e+004 hr

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