ChemSpider 2D Image | 4-(4-Biphenylyloxy)-2-phenyl[1]benzofuro[3,2-d]pyrimidine | C28H18N2O2

4-(4-Biphenylyloxy)-2-phenyl[1]benzofuro[3,2-d]pyrimidine

  • Molecular FormulaC28H18N2O2
  • Average mass414.455 Da
  • Monoisotopic mass414.136841 Da
  • ChemSpider ID20440919

More details:

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

4-(4-Biphenylyloxy)-2-phenyl[1]benzofuro[3,2-d]pyrimidin [German] [ACD/IUPAC Name]
4-(4-Biphenylyloxy)-2-phenyl[1]benzofuro[3,2-d]pyrimidine [ACD/IUPAC Name]
4-(4-Biphénylyloxy)-2-phényl[1]benzofuro[3,2-d]pyrimidine [French] [ACD/IUPAC Name]
Benzofuro[3,2-d]pyrimidine, 4-([1,1'-biphenyl]-4-yloxy)-2-phenyl- [ACD/Index Name]
4-(biphenyl-4-yloxy)-2-phenyl[1]benzofuro[3,2-d]pyrimidine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 531.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 275.3±30.1 °C
Index of Refraction: 1.695
Molar Refractivity: 126.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.45
ACD/LogD (pH 5.5): 6.28
ACD/BCF (pH 5.5): 34676.96
ACD/KOC (pH 5.5): 61848.73
ACD/LogD (pH 7.4): 6.28
ACD/BCF (pH 7.4): 34680.92
ACD/KOC (pH 7.4): 61855.80
Polar Surface Area: 48 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 328.1±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) =  6.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-013  (Modified Grain method)
    Subcooled liquid VP: 5.07E-011 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):  0.0003382
       log Kow used: 6.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00024187 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.064E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.74  (KowWin est)
  Log Kaw used:  -8.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0702
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2110  (months      )
   Biowin4 (Primary Survey Model) :   3.4138  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0175
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0893
 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):  6.76E-009 Pa (5.07E-011 mm Hg)
  Log Koa (Koawin est  ): 15.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  444 
       Octanol/air (Koa) model:  1.26E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5566 E-12 cm3/molecule-sec
      Half-Life =     0.688 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.251 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.768E+007
      Log Koc:  7.442 

 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 = 4.491 (BCF = 3.095e+004)
       log Kow used: 6.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.549E+007  hours   (1.896E+006 days)
    Half-Life from Model Lake : 4.963E+008  hours   (2.068E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.69  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.91  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       0.0776          16.5         1000       
   Water     1.58            1.44e+003    1000       
   Soil      36.9            2.88e+003    1000       
   Sediment  61.4            1.3e+004     0          
     Persistence Time: 5.06e+003 hr

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