ChemSpider 2D Image | 2-Methyl-8,9-diphenylfuro[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine | C20H14N4O

2-Methyl-8,9-diphenylfuro[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine

  • Molecular FormulaC20H14N4O
  • Average mass326.351 Da
  • Monoisotopic mass326.116760 Da
  • ChemSpider ID579746

More details:

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

2-Methyl-8,9-diphenylfuro[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin [German] [ACD/IUPAC Name]
2-Methyl-8,9-diphenylfuro[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine [ACD/IUPAC Name]
2-Méthyl-8,9-diphénylfuro[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, 2-methyl-8,9-diphenyl- [ACD/Index Name]
2-Methyl-8,9-diphenyl-furo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
728001-50-1 [RN]
8-methyl-1,2-diphenyl-6-hydrofurano[2,3-d]1,2,4-triazolo[1,5-e]pyrimidine
AC1LDFLT
AGN-PC-0JUN0Z
AKOS001920591
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3827/0162527 [DBID]
MLS000084454 [DBID]
SMR000047544 [DBID]
ZINC02205726 [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: 1.725
    Molar Refractivity: 96.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 418.58
    ACD/KOC (pH 5.5): 2619.80
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 418.58
    ACD/KOC (pH 7.4): 2619.82
    Polar Surface Area: 56 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 54.1±7.0 dyne/cm
    Molar Volume: 242.5±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.77E-011  (Modified Grain method)
    Subcooled liquid VP: 1.07E-008 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):  0.08929
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9267 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.218E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -10.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9030
   Biowin2 (Non-Linear Model)     :   0.9276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4471  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3181  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1269
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1491
 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):  1.43E-006 Pa (1.07E-008 mm Hg)
  Log Koa (Koawin est  ): 14.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1 
       Octanol/air (Koa) model:  86.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.5621 E-12 cm3/molecule-sec
      Half-Life =     0.454 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.447 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.598E+006
      Log Koc:  6.204 

 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 = 2.792 (BCF = 619.5)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.389E+008  hours   (1.829E+007 days)
    Half-Life from Model Lake : 4.788E+009  hours   (1.995E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.00198         10.9         1000       
   Water     9.93            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  8.15            8.1e+003     0          
     Persistence Time: 2e+003 hr

    Click to predict properties on the Chemicalize site


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