ChemSpider 2D Image | 2-(3,4-Dimethoxyphenyl)-9,9-dimethyl-12-phenyl-8,9,10,12-tetrahydro-11H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-11-one | C28H26N4O4

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

  • Molecular FormulaC28H26N4O4
  • Average mass482.530 Da
  • Monoisotopic mass482.195404 Da
  • ChemSpider ID4364084

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, 2-(3,4-dimethoxyphenyl)-8,9,10,12-tetrahydro-9,9-dimethyl-12-phenyl- [ACD/Index Name]
2-(3,4-Dimethoxyphenyl)-9,9-dimethyl-12-phenyl-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-(3,4-Dimethoxyphenyl)-9,9-dimethyl-12-phenyl-8,9,10,12-tetrahydro-11H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-11-one [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-9,9-diméthyl-12-phényl-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-(3,4-Dimethoxy-phenyl)-8,8-dimethyl-11-phenyl-7,8,9,11-tetrahydro-6-oxa-1,3,3a,5-tetraaza-cyclopenta[a]anthracen-10-one
2-(3,4-dimethoxyphenyl)-9,9-dimethyl-12-phenyl-9,10-dihydro-8H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-11(12H)-one
844648-75-5 [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: 1.680
    Molar Refractivity: 134.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.61
    ACD/LogD (pH 5.5): 4.26
    ACD/BCF (pH 5.5): 1025.27
    ACD/KOC (pH 5.5): 4974.59
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1025.28
    ACD/KOC (pH 7.4): 4974.62
    Polar Surface Area: 88 Å2
    Polarizability: 53.2±0.5 10-24cm3
    Surface Tension: 50.7±7.0 dyne/cm
    Molar Volume: 355.2±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.46E-015  (Modified Grain method)
    Subcooled liquid VP: 5.47E-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):  0.01345
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.068853 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.994E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -16.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7873
   Biowin2 (Non-Linear Model)     :   0.7012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7291  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0665  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1080
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7348
 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):  7.29E-010 Pa (5.47E-012 mm Hg)
  Log Koa (Koawin est  ): 20.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11E+003 
       Octanol/air (Koa) model:  9.77E+007 
   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 =  41.0888 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.124 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    :  1.971E+006
      Log Koc:  6.295 

 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 = 2.661 (BCF = 458.3)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.931E+014  hours   (3.721E+013 days)
    Half-Life from Model Lake : 9.743E+015  hours   (4.06E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       7.54e-007       6.25         1000       
   Water     3.7             4.32e+003    1000       
   Soil      92.2            8.64e+003    1000       
   Sediment  4.1             3.89e+004    0          
     Persistence Time: 8.44e+003 hr

    Click to predict properties on the Chemicalize site


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