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

2-Benzyl-9,9-dimethyl-12-(3-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 ID4153759

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-2-(phenylmethyl)-12-(3-pyridinyl)- [ACD/Index Name]
2-Benzyl-9,9-dimethyl-12-(3-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]
2-Benzyl-9,9-dimethyl-12-(3-pyridinyl)-8,9,10,12-tetrahydro-11H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-11-one [ACD/IUPAC Name]
2-Benzyl-9,9-diméthyl-12-(3-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]
2-Benzyl-8,8-dimethyl-11-pyridin-3-yl-7,8,9,11-tetrahydro-6-oxa-1,3,3a,5-tetraaza-cyclopenta[a]anthracen-10-one
2-benzyl-9,9-dimethyl-12-(pyridin-3-yl)-8,9,10,12-tetrahydro-11H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-11-one
2-benzyl-9,9-dimethyl-12-(pyridin-3-yl)-9,10-dihydro-8H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-11(12H)-one
879586-45-5 [RN]
AC1NM5XC
AGN-PC-05Z22V
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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: 1.724
    Molar Refractivity: 125.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.46
    ACD/LogD (pH 5.5): 3.34
    ACD/BCF (pH 5.5): 203.58
    ACD/KOC (pH 5.5): 1552.29
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 208.89
    ACD/KOC (pH 7.4): 1592.83
    Polar Surface Area: 82 Å2
    Polarizability: 49.8±0.5 10-24cm3
    Surface Tension: 56.3±7.0 dyne/cm
    Molar Volume: 316.7±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-013  (Modified Grain method)
    Subcooled liquid VP: 7.98E-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):  0.05088
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.23E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.523E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -16.594  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4450
   Biowin2 (Non-Linear Model)     :   0.0169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6559  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8900  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4462
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5078
 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):  1.06E-008 Pa (7.98E-011 mm Hg)
  Log Koa (Koawin est  ): 20.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  282 
       Octanol/air (Koa) model:  1.01E+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 =  10.9262 E-12 cm3/molecule-sec
      Half-Life =     0.979 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.747 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    :  6.885E+006
      Log Koc:  6.838 

 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 = 2.397 (BCF = 249.7)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  6.23E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.966E+015  hours   (8.19E+013 days)
    Half-Life from Model Lake : 2.144E+016  hours   (8.935E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       2.06e-008       23.5         1000       
   Water     4.03            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.82            3.89e+004    0          
     Persistence Time: 8.13e+003 hr

    Click to predict properties on the Chemicalize site


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