ChemSpider 2D Image | 2-Methyl-3-phenyl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydropyrazolo[1,5-a]quinazolin-6(7H)-one | C26H25N3O4

2-Methyl-3-phenyl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydropyrazolo[1,5-a]quinazolin-6(7H)-one

  • Molecular FormulaC26H25N3O4
  • Average mass443.494 Da
  • Monoisotopic mass443.184509 Da
  • ChemSpider ID2412564

More details:

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

2-Methyl-3-phenyl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydropyrazolo[1,5-a]chinazolin-6(7H)-on [German] [ACD/IUPAC Name]
2-Methyl-3-phenyl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydropyrazolo[1,5-a]quinazolin-6(7H)-one [ACD/IUPAC Name]
2-Méthyl-3-phényl-8-(3,4,5-triméthoxyphényl)-8,9-dihydropyrazolo[1,5-a]quinazolin-6(7H)-one [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]quinazolin-6(7H)-one, 8,9-dihydro-2-methyl-3-phenyl-8-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
2-methyl-3-phenyl-8-(3,4,5-trimethoxyphenyl)-7,8,9,10-tetrahydropyrazolo[1,5-a]quinazolin-6-one
2-methyl-3-phenyl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
2-Methyl-3-phenyl-8-(3,4,5-trimethoxy-phenyl)-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
774561-23-8 [RN]

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

BAS 11215864 [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: 1.646
    Molar Refractivity: 124.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 548.40
    ACD/KOC (pH 5.5): 3178.68
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 548.40
    ACD/KOC (pH 7.4): 3178.70
    Polar Surface Area: 75 Å2
    Polarizability: 49.1±0.5 10-24cm3
    Surface Tension: 46.3±7.0 dyne/cm
    Molar Volume: 341.7±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-013  (Modified Grain method)
    Subcooled liquid VP: 7.81E-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):  0.131
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24028 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.667E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -15.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2311
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8197  (months      )
   Biowin4 (Primary Survey Model) :   3.2163  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1589
   Biowin6 (MITI Non-Linear Model):   0.0224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5007
 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):  1.04E-008 Pa (7.81E-011 mm Hg)
  Log Koa (Koawin est  ): 20.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  288 
       Octanol/air (Koa) model:  2.48E+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 = 291.3203 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.435 Min
   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    :  4.935E+004
      Log Koc:  4.693 

 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 = 2.154 (BCF = 142.6)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.059E+013  hours   (3.358E+012 days)
    Half-Life from Model Lake : 8.791E+014  hours   (3.663E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       1.28e-006       0.881        1000       
   Water     6.87            1.44e+003    1000       
   Soil      79.7            2.88e+003    1000       
   Sediment  13.5            1.3e+004     0          
     Persistence Time: 3.3e+003 hr

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