ChemSpider 2D Image | Ethyl 7-(3-aminophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate | C15H14N4O2

Ethyl 7-(3-aminophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

  • Molecular FormulaC15H14N4O2
  • Average mass282.297 Da
  • Monoisotopic mass282.111664 Da
  • ChemSpider ID12905469

More details:

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

7-(3-Aminophényl)pyrazolo[1,5-a]pyrimidine-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
932162-83-9 [RN]
Ethyl 7-(3-aminophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate [ACD/IUPAC Name]
Ethyl-7-(3-aminophenyl)pyrazolo[1,5-a]pyrimidin-2-carboxylat [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-2-carboxylic acid, 7-(3-aminophenyl)-, ethyl ester [ACD/Index Name]
ethyl 7-(3-aminophenyl)-8-hydropyrazolo[1,5-a]pyrimidine-2-carboxylate
MFCD09473415

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.672
    Molar Refractivity: 78.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.13
    ACD/LogD (pH 5.5): 1.76
    ACD/BCF (pH 5.5): 12.77
    ACD/KOC (pH 5.5): 215.12
    ACD/LogD (pH 7.4): 1.76
    ACD/BCF (pH 7.4): 12.85
    ACD/KOC (pH 7.4): 216.40
    Polar Surface Area: 83 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 54.8±7.0 dyne/cm
    Molar Volume: 208.5±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.22E-009  (Modified Grain method)
    Subcooled liquid VP: 3.97E-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):  365.1
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16532 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.346E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -13.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5536
   Biowin2 (Non-Linear Model)     :   0.7636
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5806  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5610  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1657
   Biowin6 (MITI Non-Linear Model):   0.0425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0085
 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):  5.29E-005 Pa (3.97E-007 mm Hg)
  Log Koa (Koawin est  ): 14.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0567 
       Octanol/air (Koa) model:  229 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.672 
       Mackay model           :  0.819 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.5099 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.643 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.746 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105.6
      Log Koc:  2.024 

 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 = 0.769 (BCF = 5.873)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.618E+011  hours   (1.924E+010 days)
    Half-Life from Model Lake : 5.038E+012  hours   (2.099E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       8.13e-008       1.29         1000       
   Water     24.7            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


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