ChemSpider 2D Image | 2-{4-[(3-Fluorobenzyl)oxy]phenyl}-4-(4-methoxyphenyl)pyrimidine | C24H19FN2O2

2-{4-[(3-Fluorobenzyl)oxy]phenyl}-4-(4-methoxyphenyl)pyrimidine

  • Molecular FormulaC24H19FN2O2
  • Average mass386.418 Da
  • Monoisotopic mass386.143066 Da
  • ChemSpider ID3564520

More details:

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

2-{4-[(3-Fluorbenzyl)oxy]phenyl}-4-(4-methoxyphenyl)pyrimidin [German] [ACD/IUPAC Name]
2-{4-[(3-Fluorobenzyl)oxy]phenyl}-4-(4-methoxyphenyl)pyrimidine [ACD/IUPAC Name]
2-{4-[(3-Fluorobenzyl)oxy]phényl}-4-(4-méthoxyphényl)pyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 2-[4-[(3-fluorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)- [ACD/Index Name]
2-(4-[(3-FLUOROBENZYL)OXY]PHENYL)-4-(4-METHOXYPHENYL)PYRIMIDINE
2-{4-[(3-fluorophenyl)methoxy]phenyl}-4-(4-methoxyphenyl)pyrimidine
3-fluorobenzyl 4-[4-(4-methoxyphenyl)-2-pyrimidinyl]phenyl ether
477862-65-0 [RN]
MFCD02570856 [MDL number]

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

Bionet1_004306 [DBID]
ZINC04060694 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 488.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 249.3±28.7 °C
    Index of Refraction: 1.601
    Molar Refractivity: 109.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.76
    ACD/LogD (pH 5.5): 5.43
    ACD/BCF (pH 5.5): 7857.33
    ACD/KOC (pH 5.5): 21369.13
    ACD/LogD (pH 7.4): 5.43
    ACD/BCF (pH 7.4): 7859.92
    ACD/KOC (pH 7.4): 21376.19
    Polar Surface Area: 44 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 319.4±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-011  (Modified Grain method)
    Subcooled liquid VP: 7.31E-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):  0.06922
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026339 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-012  atm-m3/mole
   Group Method:   1.02E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.062E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -9.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0174
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8220  (months      )
   Biowin4 (Primary Survey Model) :   3.4579  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0301
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2308
 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):  9.75E-007 Pa (7.31E-009 mm Hg)
  Log Koa (Koawin est  ): 15.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.08 
       Octanol/air (Koa) model:  367 
   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 =  44.0150 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.916 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    :  8.447E+005
      Log Koc:  5.927 

 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 = 3.564 (BCF = 3668)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.03E+008  hours   (8.458E+006 days)
    Half-Life from Model Lake : 2.214E+009  hours   (9.227E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       0.00303         5.83         1000       
   Water     3.93            1.44e+003    1000       
   Soil      59.7            2.88e+003    1000       
   Sediment  36.4            1.3e+004     0          
     Persistence Time: 4.3e+003 hr

    Click to predict properties on the Chemicalize site


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