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Search term: SDXXFENNWLELLV (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 5-Oxo-3,5-dihydropyrazolo[1,5-c]quinazoline-2-carboxylic acid | C11H7N3O3

5-Oxo-3,5-dihydropyrazolo[1,5-c]quinazoline-2-carboxylic acid

  • Molecular FormulaC11H7N3O3
  • Average mass229.192 Da
  • Monoisotopic mass229.048737 Da
  • ChemSpider ID4955900

More details:

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

5-Oxo-3,5-dihydropyrazolo[1,5-c]chinazolin-2-carbonsäure [German] [ACD/IUPAC Name]
5-Oxo-3,5-dihydropyrazolo[1,5-c]quinazoline-2-carboxylic acid [ACD/IUPAC Name]
Acide 5-oxo-3,5-dihydropyrazolo[1,5-c]quinazoline-2-carboxylique [French] [ACD/IUPAC Name]
Pyrazolo[1,5-c]quinazoline-2-carboxylic acid, 3,5-dihydro-5-oxo- [ACD/Index Name]
5,6-dihydro-5-oxo-pyrazolo(1,5-c)quinazoline-2-carboxylic acid
5,6-Dihydro-5-oxopyrazolo(1,5-c)quinazoline-2-carboxylic acid
57822-77-2 [RN]
Pyrazolo(1,5-c)quinazoline-2-carboxylic acid, 5,6-dihydro-5-oxo-
SQ 12,903

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 509.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 85.3±6.0 kJ/mol
Flash Point: 261.8±32.9 °C
Index of Refraction: 1.799
Molar Refractivity: 58.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.83
ACD/LogD (pH 5.5): -1.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 82 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 78.3±7.0 dyne/cm
Molar Volume: 136.2±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) =  -0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.39E-008  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  4981
       log Kow used: -0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1836e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.263E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.61  (KowWin est)
  Log Kaw used:  -10.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7111
   Biowin2 (Non-Linear Model)     :   0.5980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0573  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9026  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1306
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6552
 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):  0.000276 Pa (2.07E-006 mm Hg)
  Log Koa (Koawin est  ): 10.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.00507 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.282 
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  0.289 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.7435 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.620000 E-17 cm3/molecule-sec
      Half-Life =     0.707 Days (at 7E11 mol/cm3)
      Half-Life =     16.978 Hrs
   Fraction sorbed to airborne particulates (phi): 0.374 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  922.9
      Log Koc:  2.965 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.046E+009  hours   (1.269E+008 days)
    Half-Life from Model Lake : 3.323E+010  hours   (1.385E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.04e-005       1.11         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

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