ChemSpider 2D Image | Methyl 4-(4-fluorophenyl)-2-hydroxy-6-isopropylpyrimidine-5-carboxylate | C15H15FN2O3

Methyl 4-(4-fluorophenyl)-2-hydroxy-6-isopropylpyrimidine-5-carboxylate

  • Molecular FormulaC15H15FN2O3
  • Average mass290.290 Da
  • Monoisotopic mass290.106659 Da
  • ChemSpider ID9718615

More details:

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

4-(4-Fluorophényl)-6-isopropyl-2-oxo-1,2-dihydro-5-pyrimidinecarboxylate de méthyle [French] [ACD/IUPAC Name]
488798-37-4 [RN]
5-Pyrimidinecarboxylic acid, 4-(4-fluorophenyl)-1,2-dihydro-6-(1-methylethyl)-2-oxo-, methyl ester [ACD/Index Name]
Methyl 4-(4-fluorophenyl)-2-hydroxy-6-isopropylpyrimidine-5-carboxylate
Methyl 4-(4-fluorophenyl)-6-isopropyl-2-oxo-1,2-dihydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Methyl 6-(4-fluorophenyl)-1,2-dihydro-4-(1-methylethyl)-2-oxo-5-pyrimidinecarboxylate
Methyl-4-(4-fluorphenyl)-6-isopropyl-2-oxo-1,2-dihydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
4-(4-fluorophenyl)-2-hydroxy-6-isopropyl-5-methoxycarbonylpyrimidine
5-Pyrimidinecarboxylicacid,6-(4-fluorophenyl)-1,2-dihydro-4-(1-methylethyl)-2-oxo-,methylester
9,9-Dioctylfluorene-2,7-diboronic acid bis(pinacol) ester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.573
    Molar Refractivity: 75.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): 1.62
    ACD/BCF (pH 5.5): 10.08
    ACD/KOC (pH 5.5): 181.79
    ACD/LogD (pH 7.4): 1.52
    ACD/BCF (pH 7.4): 7.95
    ACD/KOC (pH 7.4): 143.30
    Polar Surface Area: 68 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 39.6±7.0 dyne/cm
    Molar Volume: 227.9±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.7E-008  (Modified Grain method)
    Subcooled liquid VP: 2.96E-006 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):  41.06
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  423.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.093E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -8.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0265
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2909  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6713  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1931
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2216
 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):  0.000395 Pa (2.96E-006 mm Hg)
  Log Koa (Koawin est  ): 11.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0076 
       Octanol/air (Koa) model:  0.0301 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.215 
       Mackay model           :  0.378 
       Octanol/air (Koa) model:  0.706 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.5222 E-12 cm3/molecule-sec
      Half-Life =     0.362 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.348 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): 0.297 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.97E+004
      Log Koc:  4.473 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.583 (BCF = 38.28)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.481E+006  hours   (2.284E+005 days)
    Half-Life from Model Lake : 5.979E+007  hours   (2.491E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.00189         6.39         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.272           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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