ChemSpider 2D Image | 2-(4-Methylphenyl)-12-phenyl-12H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-9-ol | C25H18N4O2

2-(4-Methylphenyl)-12-phenyl-12H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-9-ol

  • Molecular FormulaC25H18N4O2
  • Average mass406.436 Da
  • Monoisotopic mass406.142975 Da
  • ChemSpider ID2744786

More details:

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

12H-[1]Benzopyrano[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-9-ol, 2-(4-methylphenyl)-12-phenyl- [ACD/Index Name]
2-(4-Methylphenyl)-12-phenyl-12H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-9-ol [ACD/IUPAC Name]
2-(4-Methylphenyl)-12-phenyl-12H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-9-ol [German] [ACD/IUPAC Name]
2-(4-Méthylphényl)-12-phényl-12H-chroméno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-9-ol [French] [ACD/IUPAC Name]
11-Phenyl-2-p-tolyl-11H-6-oxa-1,3,3a,5-tetraaza-cyclopenta[a]anthracen-8-ol
12-phenyl-2-(p-tolyl)-12H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-9-ol
2-(4-methylphenyl)-12-phenyl-12H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-3-ium-9-olate
845667-42-7 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.741
    Molar Refractivity: 117.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 4.80
    ACD/BCF (pH 5.5): 2622.33
    ACD/KOC (pH 5.5): 9739.59
    ACD/LogD (pH 7.4): 4.76
    ACD/BCF (pH 7.4): 2394.52
    ACD/KOC (pH 7.4): 8893.50
    Polar Surface Area: 73 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 57.2±7.0 dyne/cm
    Molar Volume: 291.5±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-014  (Modified Grain method)
    Subcooled liquid VP: 8.46E-012 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):  0.1952
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8673 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.877E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -12.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8526
   Biowin2 (Non-Linear Model)     :   0.6276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3045  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2374  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2803
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3425
 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):  1.13E-009 Pa (8.46E-012 mm Hg)
  Log Koa (Koawin est  ): 17.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66E+003 
       Octanol/air (Koa) model:  3.78E+004 
   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 =  51.2176 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.506 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.151E+008
      Log Koc:  8.618 

 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 = 2.569 (BCF = 370.7)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.186E+011  hours   (1.744E+010 days)
    Half-Life from Model Lake : 4.566E+012  hours   (1.903E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.00358         5.01         1000       
   Water     10.7            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  4.5             8.1e+003     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


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