ChemSpider 2D Image | 8,9-Bis(4-methoxyphenyl)-2-[(4-methylphenoxy)methyl]furo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine | C29H24N4O4

8,9-Bis(4-methoxyphenyl)-2-[(4-methylphenoxy)methyl]furo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine

  • Molecular FormulaC29H24N4O4
  • Average mass492.525 Da
  • Monoisotopic mass492.179749 Da
  • ChemSpider ID1106830

More details:

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

8,9-Bis(4-methoxyphenyl)-2-[(4-methylphenoxy)methyl]furo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin [German] [ACD/IUPAC Name]
8,9-Bis(4-methoxyphenyl)-2-[(4-methylphenoxy)methyl]furo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine [ACD/IUPAC Name]
8,9-Bis(4-méthoxyphényl)-2-[(4-méthylphénoxy)méthyl]furo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine [French] [ACD/IUPAC Name]
Furo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine, 8,9-bis(4-methoxyphenyl)-2-[(4-methylphenoxy)methyl]- [ACD/Index Name]
370574-28-0 [RN]
8,9-bis(4-methoxyphenyl)-2-((p-tolyloxy)methyl)furo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine

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

NCGC00099318-01 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.661
    Molar Refractivity: 139.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.18
    ACD/LogD (pH 5.5): 5.06
    ACD/BCF (pH 5.5): 4148.52
    ACD/KOC (pH 5.5): 13529.47
    ACD/LogD (pH 7.4): 5.06
    ACD/BCF (pH 7.4): 4148.52
    ACD/KOC (pH 7.4): 13529.49
    Polar Surface Area: 84 Å2
    Polarizability: 55.1±0.5 10-24cm3
    Surface Tension: 48.6±7.0 dyne/cm
    Molar Volume: 376.0±7.0 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) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  671.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-015  (Modified Grain method)
    Subcooled liquid VP: 9.75E-013 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):  0.0001795
       log Kow used: 6.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0034227 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.719E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -14.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9635
   Biowin2 (Non-Linear Model)     :   0.9657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8615  (months      )
   Biowin4 (Primary Survey Model) :   3.3000  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0740
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4087
 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):  1.3E-010 Pa (9.75E-013 mm Hg)
  Log Koa (Koawin est  ): 21.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E+004 
       Octanol/air (Koa) model:  4.6E+008 
   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 =  80.7737 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.589 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    :  1.019E+008
      Log Koc:  8.008 

 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 = 4.294 (BCF = 1.967e+004)
       log Kow used: 6.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.224E+013  hours   (1.343E+012 days)
    Half-Life from Model Lake : 3.517E+014  hours   (1.466E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.42  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.65  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       0.000185        3.18         1000       
   Water     1.6             1.44e+003    1000       
   Soil      45              2.88e+003    1000       
   Sediment  53.4            1.3e+004     0          
     Persistence Time: 5.82e+003 hr

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