ChemSpider 2D Image | (5R)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-4H-imidazol-4-one | C21H15F4N5O2

(5R)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-4H-imidazol-4-one

  • Molecular FormulaC21H15F4N5O2
  • Average mass445.370 Da
  • Monoisotopic mass445.116180 Da
  • ChemSpider ID9714341

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5R)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-4H-imidazol-4-one
(5R)-2-Amino-5-[4-fluor-3-(5-pyrimidinyl)phenyl]-3-methyl-5-[4-(trifluormethoxy)phenyl]-3,5-dihydro-4H-imidazol-4-on [German] [ACD/IUPAC Name]
(5R)-2-Amino-5-[4-fluoro-3-(5-pyrimidinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-4H-imidazol-4-one [ACD/IUPAC Name]
(5R)-2-Amino-5-[4-fluoro-3-(5-pyrimidinyl)phényl]-3-méthyl-5-[4-(trifluorométhoxy)phényl]-3,5-dihydro-4H-imidazol-4-one [French] [ACD/IUPAC Name]
4H-Imidazol-4-one, 2-amino-5-[4-fluoro-3-(5-pyrimidinyl)phenyl]-3,5-dihydro-3-methyl-5-[4-(trifluoromethoxy)phenyl]-, (5R)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 542.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 281.9±32.9 °C
Index of Refraction: 1.622
Molar Refractivity: 106.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 10.50
ACD/KOC (pH 5.5): 123.32
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 43.81
ACD/KOC (pH 7.4): 514.50
Polar Surface Area: 94 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 47.1±7.0 dyne/cm
Molar Volume: 303.2±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-012  (Modified Grain method)
    Subcooled liquid VP: 8.64E-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):  1.168
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.891 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.047E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -16.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6368
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9706  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0733  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0713
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9219
 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):  1.15E-007 Pa (8.64E-010 mm Hg)
  Log Koa (Koawin est  ): 20.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26 
       Octanol/air (Koa) model:  7.87E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.1686 E-12 cm3/molecule-sec
      Half-Life =     0.367 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.400 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.384E+005
      Log Koc:  5.868 

 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 = 2.126 (BCF = 133.8)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.461E+015  hours   (1.442E+014 days)
    Half-Life from Model Lake : 3.776E+016  hours   (1.573E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       1.03e-009       8.8          1000       
   Water     4.47            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.782           3.89e+004    0          
     Persistence Time: 7.8e+003 hr

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