ChemSpider 2D Image | Methyl 5-(4-methylbenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate | C16H17N3O3

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

  • Molecular FormulaC16H17N3O3
  • Average mass299.324 Da
  • Monoisotopic mass299.126984 Da
  • ChemSpider ID1217454

More details:

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

5-(4-Méthylbenzyl)-4-oxo-4,5,6,7-tétrahydropyrazolo[1,5-a]pyrazine-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-(4-methylbenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate [ACD/IUPAC Name]
Methyl-5-(4-methylbenzyl)-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, 4,5,6,7-tetrahydro-5-[(4-methylphenyl)methyl]-4-oxo-, methyl ester [ACD/Index Name]
477845-43-5 [RN]
methyl 5-[(4-methylphenyl)methyl]-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
methyl 5-[(4-methylphenyl)methyl]-4-oxo-6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
METHYL-5-(4-METHYLBENZYL)-4-OXO-4,5,6,7-TETRAHYDROPYRAZOLO[1,5-A]PYRAZINE-2-CARBOXYLATE
MFCD02082538 [MDL number]

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

MLS000326903 [DBID]
SMR000179466 [DBID]
ZINC01387813 [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: 522.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 269.9±30.1 °C
    Index of Refraction: 1.634
    Molar Refractivity: 82.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.40
    ACD/LogD (pH 5.5): 2.04
    ACD/BCF (pH 5.5): 21.01
    ACD/KOC (pH 5.5): 307.77
    ACD/LogD (pH 7.4): 2.04
    ACD/BCF (pH 7.4): 21.01
    ACD/KOC (pH 7.4): 307.77
    Polar Surface Area: 64 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 49.6±7.0 dyne/cm
    Molar Volume: 230.3±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-009  (Modified Grain method)
    Subcooled liquid VP: 4.36E-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):  261.5
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  929.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.217E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -11.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0440
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5488  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7817  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3587
   Biowin6 (MITI Non-Linear Model):   0.1813
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7358
 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):  5.81E-005 Pa (4.36E-007 mm Hg)
  Log Koa (Koawin est  ): 13.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0516 
       Octanol/air (Koa) model:  13.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.651 
       Mackay model           :  0.805 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.5997 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.710 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.728 (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 = 0.811 (BCF = 6.466)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.564E+010  hours   (1.069E+009 days)
    Half-Life from Model Lake : 2.798E+011  hours   (1.166E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       1.38e-006       7.42         1000       
   Water     23.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

    Click to predict properties on the Chemicalize site


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