ChemSpider 2D Image | 2-Methylpyrazolo[1,5-a]quinazolin-5(4H)-one | C11H9N3O

2-Methylpyrazolo[1,5-a]quinazolin-5(4H)-one

  • Molecular FormulaC11H9N3O
  • Average mass199.209 Da
  • Monoisotopic mass199.074554 Da
  • ChemSpider ID10561134

More details:

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

25468-50-2 [RN]
2-methyl-4H,5H-pyrazolo[1,5-a]quinazolin-5-one
2-Methylpyrazolo[1,5-a]chinazolin-5(4H)-on [German] [ACD/IUPAC Name]
2-Methylpyrazolo[1,5-a]quinazolin-5(4H)-one [ACD/IUPAC Name]
2-Méthylpyrazolo[1,5-a]quinazolin-5(4H)-one [French] [ACD/IUPAC Name]
MFCD02696475 [MDL number]
Pyrazolo[1,5-a]quinazolin-5(4H)-one, 2-methyl- [ACD/Index Name]
[25468-50-2] [RN]
2-methyl-4,10-dihydropyrazolo[1,5-a]quinazolin-5-one
2-methyl-4H-pyrazolo[1,5-a]quinazolin-5-one
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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: 266.8±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.5±3.0 kJ/mol
    Flash Point: 115.1±21.5 °C
    Index of Refraction: 1.732
    Molar Refractivity: 56.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 1.77
    ACD/BCF (pH 5.5): 13.06
    ACD/KOC (pH 5.5): 218.99
    ACD/LogD (pH 7.4): 1.77
    ACD/BCF (pH 7.4): 13.06
    ACD/KOC (pH 7.4): 219.00
    Polar Surface Area: 47 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 56.8±7.0 dyne/cm
    Molar Volume: 140.8±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-007  (Modified Grain method)
    Subcooled liquid VP: 6.11E-006 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):  259.4
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  834.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.041E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -12.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9175
   Biowin2 (Non-Linear Model)     :   0.9692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6299  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6972  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3287
   Biowin6 (MITI Non-Linear Model):   0.1928
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5807
 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):  0.000815 Pa (6.11E-006 mm Hg)
  Log Koa (Koawin est  ): 13.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00368 
       Octanol/air (Koa) model:  8.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.117 
       Mackay model           :  0.228 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.56
      Log Koc:  1.539 

 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 = 0.311 (BCF = 2.046)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.437E+010  hours   (2.265E+009 days)
    Half-Life from Model Lake : 5.931E+011  hours   (2.471E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       2.15e-007       1.28         1000       
   Water     36.3            900          1000       
   Soil      63.6            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

    Click to predict properties on the Chemicalize site


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