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]
AGN-PC-001WRI
AKOS016007120
ANW-68036
CTK0E6648
More...

    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

    Click to predict properties on the Chemicalize site


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