ChemSpider 2D Image | Ethyl 5-oxo-4,5-dihydropyrazolo[1,5-a]quinazoline-3-carboxylate | C13H11N3O3

Ethyl 5-oxo-4,5-dihydropyrazolo[1,5-a]quinazoline-3-carboxylate

  • Molecular FormulaC13H11N3O3
  • Average mass257.245 Da
  • Monoisotopic mass257.080048 Da
  • ChemSpider ID10561135

More details:

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

25468-51-3 [RN]
5-Oxo-4,5-dihydropyrazolo[1,5-a]quinazoline-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-oxo-4,5-dihydropyrazolo[1,5-a]quinazoline-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-oxo-4,5-dihydropyrazolo[1,5-a]chinazolin-3-carboxylat [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]quinazoline-3-carboxylic acid, 4,5-dihydro-5-oxo-, ethyl ester [ACD/Index Name]
5-Oxo-4,5-dihydro-pyrazolo[1,5-a]quinazoline-3-carboxylic acid ethyl ester
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
Ethyl 5(4H)-oxo-pyrazolo(1,5-a)quinazoline-3-carboxylate
ethyl 5-oxo-4H,5H-pyrazolo[1,5-a]quinazoline-3-carboxylate
ethyl 5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 347.3±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.2±3.0 kJ/mol
    Flash Point: 163.8±24.6 °C
    Index of Refraction: 1.693
    Molar Refractivity: 67.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 71.53
    ACD/KOC (pH 5.5): 739.71
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 71.53
    ACD/KOC (pH 7.4): 739.70
    Polar Surface Area: 73 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 58.3±7.0 dyne/cm
    Molar Volume: 176.8±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67E-009  (Modified Grain method)
    Subcooled liquid VP: 3.72E-007 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):  195.5
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1570.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.155E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -14.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0094
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7167  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9110  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5081
   Biowin6 (MITI Non-Linear Model):   0.3730
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0907
 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):  4.96E-005 Pa (3.72E-007 mm Hg)
  Log Koa (Koawin est  ): 15.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0605 
       Octanol/air (Koa) model:  627 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.686 
       Mackay model           :  0.829 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0058 E-12 cm3/molecule-sec
      Half-Life =     1.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.252 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.757 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.82
      Log Koc:  1.275 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.141 (BCF = 1.383)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.958E+012  hours   (3.316E+011 days)
    Half-Life from Model Lake : 8.682E+013  hours   (3.617E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       6.07e-009       28.5         1000       
   Water     39.6            900          1000       
   Soil      60.4            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


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