ChemSpider 2D Image | Ethyl 1-(4-aminophenyl)-5-methyl-1H-pyrazole-4-carboxylate | C13H15N3O2

Ethyl 1-(4-aminophenyl)-5-methyl-1H-pyrazole-4-carboxylate

  • Molecular FormulaC13H15N3O2
  • Average mass245.277 Da
  • Monoisotopic mass245.116425 Da
  • ChemSpider ID2023041

More details:

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

1-(4-Aminophényl)-5-méthyl-1H-pyrazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-Pyrazole-4-carboxylic acid, 1-(4-aminophenyl)-5-methyl-, ethyl ester [ACD/Index Name]
260046-88-6 [RN]
Ethyl 1-(4-aminophenyl)-5-methyl-1H-pyrazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-1-(4-aminophenyl)-5-methyl-1H-pyrazol-4-carboxylat [German] [ACD/IUPAC Name]
[260046-88-6] [RN]
1H-Pyrazole-4-carboxylicacid, 1-(4-aminophenyl)-5-methyl-, ethyl ester
ethyl 1-(4-aminophenyl)-5-methylpyrazole-4-carboxylate
ETHYL1-(4-AMINOPHENYL)-5-METHYL-1H-PYRAZOLE-4-CARBOXYLATE
MFCD01313371 [MDL number]

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

Maybridge1_008069 [DBID]
ZINC00111803 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 396.8±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.7±3.0 kJ/mol
    Flash Point: 193.8±25.1 °C
    Index of Refraction: 1.600
    Molar Refractivity: 68.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.22
    ACD/LogD (pH 5.5): 2.17
    ACD/BCF (pH 5.5): 26.32
    ACD/KOC (pH 5.5): 361.29
    ACD/LogD (pH 7.4): 2.17
    ACD/BCF (pH 7.4): 26.42
    ACD/KOC (pH 7.4): 362.55
    Polar Surface Area: 70 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 45.5±7.0 dyne/cm
    Molar Volume: 199.2±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.21E-007  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  759.6
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4453 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 :   4.48E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.488E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -11.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6259
   Biowin2 (Non-Linear Model)     :   0.9068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5875  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5459  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3008
   Biowin6 (MITI Non-Linear Model):   0.1215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1724
 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):  0.00205 Pa (1.54E-005 mm Hg)
  Log Koa (Koawin est  ): 13.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00146 
       Octanol/air (Koa) model:  8.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0501 
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.6739 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.447 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0774 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145
      Log Koc:  2.161 

 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 = 0.670 (BCF = 4.677)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.047E+010  hours   (8.528E+008 days)
    Half-Life from Model Lake : 2.233E+011  hours   (9.303E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       4.96e-007       2.89         1000       
   Water     27.3            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.31e+003 hr

    Click to predict properties on the Chemicalize site


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