ChemSpider 2D Image | 4-{3-[(2-Chloro-6-fluorobenzyl)oxy]phenyl}-2-(4-pyridinyl)pyrimidine | C22H15ClFN3O

4-{3-[(2-Chloro-6-fluorobenzyl)oxy]phenyl}-2-(4-pyridinyl)pyrimidine

  • Molecular FormulaC22H15ClFN3O
  • Average mass391.825 Da
  • Monoisotopic mass391.088776 Da
  • ChemSpider ID2970978

More details:

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

4-{3-[(2-Chlor-6-fluorbenzyl)oxy]phenyl}-2-(4-pyridinyl)pyrimidin [German] [ACD/IUPAC Name]
4-{3-[(2-Chloro-6-fluorobenzyl)oxy]phenyl}-2-(4-pyridinyl)pyrimidine [ACD/IUPAC Name]
4-{3-[(2-Chloro-6-fluorobenzyl)oxy]phényl}-2-(4-pyridinyl)pyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 4-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-(4-pyridinyl)- [ACD/Index Name]
2-chloro-6-fluorobenzyl 3-[2-(4-pyridinyl)-4-pyrimidinyl]phenyl ether
4-(3-[(2-CHLORO-6-FLUOROBENZYL)OXY]PHENYL)-2-(4-PYRIDINYL)PYRIMIDINE
4-{3-[(2-chloro-6-fluorophenyl)methoxy]phenyl}-2-(pyridin-4-yl)pyrimidine
478039-91-7 [RN]
MFCD02571899 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 496.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 254.1±28.7 °C
    Index of Refraction: 1.621
    Molar Refractivity: 105.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.44
    ACD/LogD (pH 5.5): 4.83
    ACD/BCF (pH 5.5): 2760.30
    ACD/KOC (pH 5.5): 10107.13
    ACD/LogD (pH 7.4): 4.83
    ACD/BCF (pH 7.4): 2760.39
    ACD/KOC (pH 7.4): 10107.47
    Polar Surface Area: 48 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 300.5±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-011  (Modified Grain method)
    Subcooled liquid VP: 7.11E-009 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):  0.2191
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.30E-014  atm-m3/mole
   Group Method:   1.20E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.257E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -11.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4541
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4474  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1889  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2171
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0050
 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):  9.48E-007 Pa (7.11E-009 mm Hg)
  Log Koa (Koawin est  ): 16.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16 
       Octanol/air (Koa) model:  5.25E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.4853 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.761 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.003E+006
      Log Koc:  6.302 

 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 = 3.083 (BCF = 1211)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.246E+010  hours   (5.192E+008 days)
    Half-Life from Model Lake : 1.359E+011  hours   (5.665E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       2.53e-005       5.52         1000       
   Water     3.05            4.32e+003    1000       
   Soil      84.8            8.64e+003    1000       
   Sediment  12.1            3.89e+004    0          
     Persistence Time: 9.25e+003 hr

    Click to predict properties on the Chemicalize site


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