ChemSpider 2D Image | 2,4-Bis(4-methoxyphenyl)-6-(5-methyl-2-furyl)pyridine | C24H21NO3

2,4-Bis(4-methoxyphenyl)-6-(5-methyl-2-furyl)pyridine

  • Molecular FormulaC24H21NO3
  • Average mass371.428 Da
  • Monoisotopic mass371.152130 Da
  • ChemSpider ID950070

More details:

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

2,4-Bis(4-methoxyphenyl)-6-(5-methyl-2-furyl)pyridin [German] [ACD/IUPAC Name]
2,4-Bis(4-methoxyphenyl)-6-(5-methyl-2-furyl)pyridine [ACD/IUPAC Name]
2,4-Bis(4-méthoxyphényl)-6-(5-méthyl-2-furyl)pyridine [French] [ACD/IUPAC Name]
2,4-Bis-(4-methoxy-phenyl)-6-(5-methyl-furan-2-yl)-pyridine
Pyridine, 2,4-bis(4-methoxyphenyl)-6-(5-methyl-2-furanyl)- [ACD/Index Name]
2,4-bis(4-methoxyphenyl)-6-(5-methylfuran-2-yl)pyridine
332103-89-6 [RN]
AC1LLT96
AGN-PC-0K0QHE
CCG-3476
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/13153222 [DBID]
BAS 01122665 [DBID]
ZINC00850916 [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: 496.0±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: 253.8±28.7 °C
    Index of Refraction: 1.582
    Molar Refractivity: 108.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.54
    ACD/LogD (pH 5.5): 5.26
    ACD/BCF (pH 5.5): 5645.07
    ACD/KOC (pH 5.5): 16283.73
    ACD/LogD (pH 7.4): 5.31
    ACD/BCF (pH 7.4): 6378.59
    ACD/KOC (pH 7.4): 18399.61
    Polar Surface Area: 44 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 41.5±3.0 dyne/cm
    Molar Volume: 325.6±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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-011  (Modified Grain method)
    Subcooled liquid VP: 6.22E-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):  0.02444
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.045039 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.079E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  -9.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7346
   Biowin2 (Non-Linear Model)     :   0.7631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9731  (months      )
   Biowin4 (Primary Survey Model) :   3.3788  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1050
   Biowin6 (MITI Non-Linear Model):   0.0144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1571
 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):  8.29E-007 Pa (6.22E-009 mm Hg)
  Log Koa (Koawin est  ): 15.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62 
       Octanol/air (Koa) model:  740 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.7092 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.063 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.968E+006
      Log Koc:  6.599 

 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 = 4.055 (BCF = 1.135e+004)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.174E+007  hours   (3.822E+006 days)
    Half-Life from Model Lake : 1.001E+009  hours   (4.17E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.79  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.01  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       0.00501         2.13         1000       
   Water     2.12            1.44e+003    1000       
   Soil      45.2            2.88e+003    1000       
   Sediment  52.7            1.3e+004     0          
     Persistence Time: 5.11e+003 hr

    Click to predict properties on the Chemicalize site


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