ChemSpider 2D Image | Ethyl 3-amino-1-phenyl-1H-pyrazole-4-carboxylate | C12H13N3O2

Ethyl 3-amino-1-phenyl-1H-pyrazole-4-carboxylate

  • Molecular FormulaC12H13N3O2
  • Average mass231.251 Da
  • Monoisotopic mass231.100784 Da
  • ChemSpider ID10488676

More details:






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

16078-63-0 [RN]
1H-Pyrazole-4-carboxylic acid, 3-amino-1-phenyl-, ethyl ester [ACD/Index Name]
3-Amino-1-phényl-1H-pyrazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-amino-1-phenyl-1H-pyrazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-3-amino-1-phenyl-1H-pyrazol-4-carboxylat [German] [ACD/IUPAC Name]
[16078-63-0] [RN]
95%
AGN-PC-001WRI
AKOS016007120
ANW-68036
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 385.1±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.4±3.0 kJ/mol
    Flash Point: 186.7±22.3 °C
    Index of Refraction: 1.609
    Molar Refractivity: 63.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.56
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 79.11
    ACD/KOC (pH 5.5): 795.02
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 79.12
    ACD/KOC (pH 7.4): 795.06
    Polar Surface Area: 70 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 48.9±7.0 dyne/cm
    Molar Volume: 184.0±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) =  1.23
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  377.38  (Adapted Stein & Brown method)
        Melting Pt (deg C):  139.88  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.03E-006  (Modified Grain method)
        Subcooled liquid VP: 2.93E-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):  2658
           log Kow used: 1.23 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  14075 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 :   4.06E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.324E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.23  (KowWin est)
      Log Kaw used:  -11.780  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.010
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7060
       Biowin2 (Non-Linear Model)     :   0.9758
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7154  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6396  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3093
       Biowin6 (MITI Non-Linear Model):   0.1467
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3221
     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):  0.00391 Pa (2.93E-005 mm Hg)
      Log Koa (Koawin est  ): 13.010
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000768 
           Octanol/air (Koa) model:  2.51 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.027 
           Mackay model           :  0.0579 
           Octanol/air (Koa) model:  0.995 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  18.3788 E-12 cm3/molecule-sec
          Half-Life =     0.582 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.984 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0424 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  87.71
          Log Koc:  1.943 
    
     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 = 0.249 (BCF = 1.772)
           log Kow used: 1.23 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.193E+010  hours   (9.137E+008 days)
        Half-Life from Model Lake : 2.392E+011  hours   (9.968E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.91  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.82  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       5.18e-007       14           1000       
       Water     37.6            900          1000       
       Soil      62.3            1.8e+003     1000       
       Sediment  0.0844          8.1e+003     0          
         Persistence Time: 1.1e+003 hr
    
    
    
    
                        

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