ChemSpider 2D Image | 9,9-Dimethyl-12-(4-methylphenyl)-2-(2-pyridinyl)-8,9,10,12-tetrahydro-11H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-11-one | C26H23N5O2

9,9-Dimethyl-12-(4-methylphenyl)-2-(2-pyridinyl)-8,9,10,12-tetrahydro-11H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-11-one

  • Molecular FormulaC26H23N5O2
  • Average mass437.493 Da
  • Monoisotopic mass437.185181 Da
  • ChemSpider ID4085307

More details:

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

11H-[1]Benzopyrano[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-11-one, 8,9,10,12-tetrahydro-9,9-dimethyl-12-(4-methylphenyl)-2-(2-pyridinyl)- [ACD/Index Name]
9,9-Dimethyl-12-(4-methylphenyl)-2-(2-pyridinyl)-8,9,10,12-tetrahydro-11H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-11-on [German] [ACD/IUPAC Name]
9,9-Dimethyl-12-(4-methylphenyl)-2-(2-pyridinyl)-8,9,10,12-tetrahydro-11H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-11-one [ACD/IUPAC Name]
9,9-Diméthyl-12-(4-méthylphényl)-2-(2-pyridinyl)-8,9,10,12-tétrahydro-11H-chroméno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-11-one [French] [ACD/IUPAC Name]
8,8-Dimethyl-2-pyridin-2-yl-11-p-tolyl-7,8,9,11-tetrahydro-6-oxa-1,3,3a,5-tetraaza-cyclopenta[a]anthracen-10-one
9,9-dimethyl-12-(4-methylphenyl)-2-(pyridin-2-yl)-8,9,10,12-tetrahydro-11H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-11-one
9,9-dimethyl-2-(pyridin-2-yl)-12-(p-tolyl)-9,10-dihydro-8H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-11(12H)-one
904262-95-9 [RN]
AC1NJTOW
AGN-PC-0603WK
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    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: 1.726
    Molar Refractivity: 125.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 4.09
    ACD/BCF (pH 5.5): 758.67
    ACD/KOC (pH 5.5): 4010.01
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 758.68
    ACD/KOC (pH 7.4): 4010.01
    Polar Surface Area: 82 Å2
    Polarizability: 49.7±0.5 10-24cm3
    Surface Tension: 54.9±7.0 dyne/cm
    Molar Volume: 315.8±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.93E-014  (Modified Grain method)
    Subcooled liquid VP: 3.42E-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):  0.04556
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18224 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.002E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -16.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3169
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6339  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8851  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3573
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8806
 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):  4.56E-009 Pa (3.42E-011 mm Hg)
  Log Koa (Koawin est  ): 20.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  658 
       Octanol/air (Koa) model:  1.22E+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 =   8.6588 E-12 cm3/molecule-sec
      Half-Life =     1.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.823 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    :  6.171E+006
      Log Koc:  6.790 

 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 = 2.441 (BCF = 275.9)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.065E+015  hours   (8.605E+013 days)
    Half-Life from Model Lake : 2.253E+016  hours   (9.387E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       4.72e-008       29.6         1000       
   Water     3.97            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  2.1             3.89e+004    0          
     Persistence Time: 8.18e+003 hr

    Click to predict properties on the Chemicalize site


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