ChemSpider 2D Image | 3,6-diethyl 7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate | C12H13N3O5

3,6-diethyl 7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate

  • Molecular FormulaC12H13N3O5
  • Average mass279.249 Da
  • Monoisotopic mass279.085510 Da
  • ChemSpider ID10498328

More details:

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

155374-25-7 [RN]
3,6-diethyl 7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate
7-Oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate [ACD/IUPAC Name]
Diethyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-3,6-dicarboxylat [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylic acid, 4,7-dihydro-7-oxo-, diethyl ester [ACD/Index Name]
[155374-25-7] [RN]
Diethyl 7-oxo-4,7-dihydropyrazolo[1,5-a]-pyrimidine-3,6-dicarboxylate
DIETHYL-7-OXO-4,7-DIHYDROPYRAZOLO[1,5-A]PYRIMIDINE-3,6-DICARBOXYLATE
MFCD01812303 [MDL number]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 441.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 220.9±31.5 °C
Index of Refraction: 1.623
Molar Refractivity: 67.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.08
ACD/KOC (pH 5.5): 141.32
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.08
ACD/KOC (pH 7.4): 141.32
Polar Surface Area: 100 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 54.5±7.0 dyne/cm
Molar Volume: 192.1±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) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-007  (Modified Grain method)
    Subcooled liquid VP: 1.26E-005 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):  7039
       log Kow used: 0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4217e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.638E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -12.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7292
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7275  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7944  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5252
   Biowin6 (MITI Non-Linear Model):   0.3050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6259
 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):  0.00168 Pa (1.26E-005 mm Hg)
  Log Koa (Koawin est  ): 12.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00179 
       Octanol/air (Koa) model:  1.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0606 
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0403 E-12 cm3/molecule-sec
      Half-Life =     0.464 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.571 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.971E-002  L/mol-sec
  Kb Half-Life at pH 8:     202.006  days   
  Kb Half-Life at pH 7:       5.531  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  8.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.218E+011  hours   (5.077E+009 days)
    Half-Life from Model Lake : 1.329E+012  hours   (5.538E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       1.19e-007       10.4         1000       
   Water     44.7            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 996 hr

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