ChemSpider 2D Image | 4-(4-Biphenylyl)-2-[4-(3-fluoropropoxy)phenyl]pyrimidine | C25H21FN2O

4-(4-Biphenylyl)-2-[4-(3-fluoropropoxy)phenyl]pyrimidine

  • Molecular FormulaC25H21FN2O
  • Average mass384.445 Da
  • Monoisotopic mass384.163788 Da
  • ChemSpider ID2048349

More details:

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

4-(4-Biphenylyl)-2-[4-(3-fluoropropoxy)phenyl]pyrimidine [ACD/IUPAC Name]
4-(4-Biphénylyl)-2-[4-(3-fluoropropoxy)phényl]pyrimidine [French] [ACD/IUPAC Name]
4-(4-Biphenylyl)-2-[4-(3-fluorpropoxy)phenyl]pyrimidin [German] [ACD/IUPAC Name]
Pyrimidine, 4-[1,1'-biphenyl]-4-yl-2-[4-(3-fluoropropoxy)phenyl]- [ACD/Index Name]
4-(4-[1,1'-biphenyl]-4-yl-2-pyrimidinyl)phenyl 3-fluoropropyl ether
4-(4-[1,1'-BIPHENYL]-4-YL-2-PYRIMIDINYL)PHENYL-3-FLUOROPROPYL ETHER
4-[1,1'-biphenyl]-4-yl-2-[4-(3-fluoropropoxy)phenyl]pyrimidine
4-{[1,1'-biphenyl]-4-yl}-2-[4-(3-fluoropropoxy)phenyl]pyrimidine
477856-61-4 [RN]
MFCD02186971 [MDL number]

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

Bionet1_004340 [DBID]
ZINC04050171 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 513.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 264.6±30.1 °C
    Index of Refraction: 1.587
    Molar Refractivity: 112.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.42
    ACD/LogD (pH 5.5): 5.72
    ACD/BCF (pH 5.5): 13028.56
    ACD/KOC (pH 5.5): 30688.27
    ACD/LogD (pH 7.4): 5.72
    ACD/BCF (pH 7.4): 13034.71
    ACD/KOC (pH 7.4): 30702.76
    Polar Surface Area: 35 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 334.2±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-011  (Modified Grain method)
    Subcooled liquid VP: 2.62E-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):  0.01805
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.002349 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.428E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -7.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8245
   Biowin2 (Non-Linear Model)     :   0.8316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3135  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3751  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0525
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1212
 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):  3.49E-007 Pa (2.62E-009 mm Hg)
  Log Koa (Koawin est  ): 14.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59 
       Octanol/air (Koa) model:  38.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9737 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.144 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.317E+006
      Log Koc:  6.635 

 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 = 4.102 (BCF = 1.264e+004)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.19E+006  hours   (1.746E+005 days)
    Half-Life from Model Lake : 4.571E+007  hours   (1.904E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.17  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       0.0794          8.29         1000       
   Water     3               900          1000       
   Soil      37.8            1.8e+003     1000       
   Sediment  59.2            8.1e+003     0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


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