ChemSpider 2D Image | Ethyl 5-amino-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate | C6H9N3O3

Ethyl 5-amino-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate

  • Molecular FormulaC6H9N3O3
  • Average mass171.154 Da
  • Monoisotopic mass171.064392 Da
  • ChemSpider ID1244850

More details:






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

1H-Pyrazole-4-carboxylic acid, 5-amino-2,3-dihydro-3-oxo-, ethyl ester [ACD/Index Name]
5-Amino-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-amino-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-5-amino-3-oxo-2,3-dihydro-1H-pyrazol-4-carboxylat [German] [ACD/IUPAC Name]
52565-83-0 [RN]
5-Amino-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylic acid ethyl ester
ethyl 3-amino-5-oxo-1,2-dihydropyrazole-4-carboxylate
ethyl 3-amino-5-oxo-3-pyrazoline-4-carboxylate
ethyl 5-amino-3-hydroxy-1H-pyrazole-4-carboxylate
ethyl 5-amino-3-oxo-2,3-dihydro-1{H}-pyrazole-4-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3802/0161351 [DBID]
ZINC04391670 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.526
    Molar Refractivity: 39.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.98
    ACD/LogD (pH 5.5): -1.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.41
    ACD/LogD (pH 7.4): -1.56
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.20
    Polar Surface Area: 93 Å2
    Polarizability: 15.6±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 128.2±3.0 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) =  -2.71
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  370.41  (Adapted Stein & Brown method)
        Melting Pt (deg C):  152.06  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.18E-006  (Modified Grain method)
        Subcooled liquid VP: 4.31E-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):  6.178e+005
           log Kow used: -2.71 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Aliphatic Amines
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.08E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.947E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -2.71  (KowWin est)
      Log Kaw used:  -12.683  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.973
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9941
       Biowin2 (Non-Linear Model)     :   0.9969
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9856  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8730  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2568
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.1316
     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):  0.00575 Pa (4.31E-005 mm Hg)
      Log Koa (Koawin est  ): 9.973
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000522 
           Octanol/air (Koa) model:  0.00231 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0185 
           Mackay model           :  0.0401 
           Octanol/air (Koa) model:  0.156 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  96.0127 E-12 cm3/molecule-sec
          Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.337 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): 0.0293 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  18.48
          Log Koc:  1.267 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
      Kb Half-Life at pH 8:      11.238  years  
      Kb Half-Life at pH 7:     112.381  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: -2.71 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.508E+011  hours   (6.283E+009 days)
        Half-Life from Model Lake : 1.645E+012  hours   (6.854E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  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       1.22e-007       2.63         1000       
       Water     39              360          1000       
       Soil      60.9            720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 579 hr
    
    
    
    
                        

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