ChemSpider 2D Image | Methyl [2-(4-fluorophenyl)-6-oxo-1-{2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxo-3-pentanyl)amino]ethyl}-1,6-dihydro-5-pyrimidinyl]carbamate | C20H20F4N4O5

Methyl [2-(4-fluorophenyl)-6-oxo-1-{2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxo-3-pentanyl)amino]ethyl}-1,6-dihydro-5-pyrimidinyl]carbamate

  • Molecular FormulaC20H20F4N4O5
  • Average mass472.390 Da
  • Monoisotopic mass472.136993 Da
  • ChemSpider ID8632920

More details:

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

[2-(4-Fluorophényl)-6-oxo-1-{2-oxo-2-[(1,1,1-trifluoro-4-méthyl-2-oxo-3-pentanyl)amino]éthyl}-1,6-dihydro-5-pyrimidinyl]carbamate de méthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[2-(4-fluorophenyl)-1,6-dihydro-6-oxo-1-[2-oxo-2-[[3,3,3-trifluoro-1-(1-methylethyl)-2-oxopropyl]amino]ethyl]-5-pyrimidinyl]-, methyl ester [ACD/Index Name]
Methyl [2-(4-fluorophenyl)-6-oxo-1-{2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxo-3-pentanyl)amino]ethyl}-1,6-dihydro-5-pyrimidinyl]carbamate [ACD/IUPAC Name]
Methyl-[2-(4-fluorphenyl)-6-oxo-1-{2-oxo-2-[(1,1,1-trifluor-4-methyl-2-oxo-3-pentanyl)amino]ethyl}-1,6-dihydro-5-pyrimidinyl]carbamat [German] [ACD/IUPAC Name]
{2-(4-Fluoro-phenyl)-6-oxo-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,6-dihydro-pyrimidin-5-yl}-carbamic acid methyl ester
154753-62-5 [RN]
2-(4-fluorophenyl)-5-((methoxycarbonyl)amino)pyrimidin-4-one-3-ethanoylvaline-trifluoromethylketone
3-Aminopyrimidine-tfmk
methyl [2-(4-fluorophenyl)-6-oxo-1-{2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl}-1,6-dihydropyrimidin-5-yl]carbamate
ONE-3-ETHANOYLVALINE-TRIFLUOROMETHYLKETONE

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: 1.558
Molar Refractivity: 107.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.65
ACD/KOC (pH 5.5): 213.33
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 6.41
ACD/KOC (pH 7.4): 108.02
Polar Surface Area: 117 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 42.0±7.0 dyne/cm
Molar Volume: 332.1±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-013  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  5.748
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3198.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.228E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -15.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3011
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0577  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4875  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3079
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6912
 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):  1.68E-008 Pa (1.26E-010 mm Hg)
  Log Koa (Koawin est  ): 17.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  179 
       Octanol/air (Koa) model:  1.75E+005 
   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 =  26.3811 E-12 cm3/molecule-sec
      Half-Life =     0.405 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.865 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  2.457E+004
      Log Koc:  4.390 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.066E-005  L/mol-sec
  Kb Half-Life at pH 8:     433.503  years  
  Kb Half-Life at pH 7:    4335.029  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.348 (BCF = 22.3)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.105E+013  hours   (3.377E+012 days)
    Half-Life from Model Lake : 8.842E+014  hours   (3.684E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       4.91e-007       9.16         1000       
   Water     9.98            4.32e+003    1000       
   Soil      89.9            8.64e+003    1000       
   Sediment  0.126           3.89e+004    0          
     Persistence Time: 5.32e+003 hr

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