ChemSpider 2D Image | Ethyl pyrazolo[1,5-a]pyrimidine-3-carboxylate | C9H9N3O2

Ethyl pyrazolo[1,5-a]pyrimidine-3-carboxylate

  • Molecular FormulaC9H9N3O2
  • Average mass191.187 Da
  • Monoisotopic mass191.069473 Da
  • ChemSpider ID5384191

More details:

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

115932-00-8 [RN]
Ethyl pyrazolo[1,5-a]pyrimidine-3-carboxylate [ACD/IUPAC Name]
Ethyl-pyrazolo[1,5-a]pyrimidin-3-carboxylat [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-3-carboxylic acid, ethyl ester [ACD/Index Name]
[115932-00-8] [RN]
1022920-59-7 [RN]
1394003-65-6 [RN]
3-(Ethoxycarbonyl)pyrazolo[1,5-a]pyrimidine
AC1ODUYY
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD00847745 [DBID]
ZINC02570759 [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: 1.629
Molar Refractivity: 51.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.06
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.36
ACD/KOC (pH 5.5): 43.31
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.36
ACD/KOC (pH 7.4): 43.31
Polar Surface Area: 56 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 143.6±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000193  (Modified Grain method)
    Subcooled liquid VP: 0.00118 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):  6023
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5214e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.87E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.061E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -8.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8307
   Biowin2 (Non-Linear Model)     :   0.9875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9169  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8009  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5698
   Biowin6 (MITI Non-Linear Model):   0.5943
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5726
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.157 Pa (0.00118 mm Hg)
  Log Koa (Koawin est  ): 9.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-005 
       Octanol/air (Koa) model:  0.000875 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000688 
       Mackay model           :  0.00152 
       Octanol/air (Koa) model:  0.0654 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2993 E-12 cm3/molecule-sec
      Half-Life =     0.804 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.651 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.33
      Log Koc:  1.014 

 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 = 0.117 (BCF = 1.308)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  7.87E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.029E+007  hours   (4.286E+005 days)
    Half-Life from Model Lake : 1.122E+008  hours   (4.676E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  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       0.00175         19.3         1000       
   Water     34.1            360          1000       
   Soil      65.9            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 613 hr

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