ChemSpider 2D Image | Methyl 5-(4-fluorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate | C15H14FN3O3

Methyl 5-(4-fluorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

  • Molecular FormulaC15H14FN3O3
  • Average mass303.288 Da
  • Monoisotopic mass303.101929 Da
  • ChemSpider ID1217458

More details:






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

5-(4-Fluorobenzyl)-4-oxo-4,5,6,7-tétrahydropyrazolo[1,5-a]pyrazine-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-(4-fluorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate [ACD/IUPAC Name]
Methyl-5-(4-fluorbenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-carboxylat [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrazine-2-carboxylic acid, 5-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-4-oxo-, methyl ester [ACD/Index Name]
477845-46-8 [RN]
cid_1475682
cid_2059585
methyl 5-[(4-fluorophenyl)methyl]-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
METHYL-5-(4-FLUOROBENZYL)-4-OXO-4,5,6,7-TETRAHYDROPYRAZOLO[1,5-A]PYRAZINE-2-CARBOXYLATE
MFCD02082539 [MDL number]

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

MLS000326913 [DBID]
SMR000179467 [DBID]
ZINC01387817 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 515.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 265.3±30.1 °C
    Index of Refraction: 1.632
    Molar Refractivity: 77.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.01
    ACD/LogD (pH 5.5): 1.57
    ACD/BCF (pH 5.5): 9.12
    ACD/KOC (pH 5.5): 169.35
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 9.12
    ACD/KOC (pH 7.4): 169.35
    Polar Surface Area: 64 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 50.3±7.0 dyne/cm
    Molar Volume: 217.9±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) =  1.62
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  437.84  (Adapted Stein & Brown method)
        Melting Pt (deg C):  183.56  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.18E-008  (Modified Grain method)
        Subcooled liquid VP: 9.83E-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):  490.5
           log Kow used: 1.62 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2742.3 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.18E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.774E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.62  (KowWin est)
      Log Kaw used:  -11.767  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.387
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1775
       Biowin2 (Non-Linear Model)     :   0.0063
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2080  (months      )
       Biowin4 (Primary Survey Model) :   3.8580  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3228
       Biowin6 (MITI Non-Linear Model):   0.0027
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3640
     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):  0.000131 Pa (9.83E-007 mm Hg)
      Log Koa (Koawin est  ): 13.387
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0229 
           Octanol/air (Koa) model:  5.98 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.453 
           Mackay model           :  0.647 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  31.2378 E-12 cm3/molecule-sec
          Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.109 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.55 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  336.2
          Log Koc:  2.527 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
      Kb Half-Life at pH 8:     200.670  days   
      Kb Half-Life at pH 7:       5.494  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.544 (BCF = 3.496)
           log Kow used: 1.62 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.439E+010  hours   (1.016E+009 days)
        Half-Life from Model Lake : 2.661E+011  hours   (1.109E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.01  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.92  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       7.68e-007       8.22         1000       
       Water     31.9            1.44e+003    1000       
       Soil      68              2.88e+003    1000       
       Sediment  0.0884          1.3e+004     0          
         Persistence Time: 1.57e+003 hr
    
    
    
    
                        

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