ChemSpider 2D Image | ethyl 5-amino-1-(2-fluorophenyl)pyrazole-4-carboxylate | C12H12FN3O2

ethyl 5-amino-1-(2-fluorophenyl)pyrazole-4-carboxylate

  • Molecular FormulaC12H12FN3O2
  • Average mass249.241 Da
  • Monoisotopic mass249.091354 Da
  • ChemSpider ID3569751

More details:

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

1H-Pyrazole-4-carboxylic acid, 5-amino-1-(2-fluorophenyl)-, ethyl ester [ACD/Index Name]
5-Amino-1-(2-fluorophényl)-1H-pyrazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
618070-65-8 [RN]
Ethyl 5-amino-1-(2-fluorophenyl)-1H-pyrazole-4-carboxylate [ACD/IUPAC Name]
ethyl 5-amino-1-(2-fluorophenyl)pyrazole-4-carboxylate
Ethyl-5-amino-1-(2-fluorphenyl)-1H-pyrazol-4-carboxylat [German] [ACD/IUPAC Name]
MFCD03407403 [MDL number]
[618070-65-8] [RN]
ethyl5-amino-1-(2-fluorophenyl)-1H-pyrazole-4-carboxylate

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

CCRIS 4693 [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: 386.4±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.5±3.0 kJ/mol
    Flash Point: 187.5±25.1 °C
    Index of Refraction: 1.596
    Molar Refractivity: 63.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.96
    ACD/LogD (pH 5.5): 3.00
    ACD/BCF (pH 5.5): 112.80
    ACD/KOC (pH 5.5): 1024.81
    ACD/LogD (pH 7.4): 3.00
    ACD/BCF (pH 7.4): 112.80
    ACD/KOC (pH 7.4): 1024.82
    Polar Surface Area: 70 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 46.0±7.0 dyne/cm
    Molar Volume: 186.9±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-006  (Modified Grain method)
    Subcooled liquid VP: 3.39E-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):  1429
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13175 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 :   4.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.210E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -11.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2407
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2467  (months      )
   Biowin4 (Primary Survey Model) :   3.6222  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2650
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1994
 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):  0.00452 Pa (3.39E-005 mm Hg)
  Log Koa (Koawin est  ): 13.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000664 
       Octanol/air (Koa) model:  3.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0234 
       Mackay model           :  0.0504 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7363 E-12 cm3/molecule-sec
      Half-Life =     0.639 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0369 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  148
      Log Koc:  2.170 

 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 = 0.403 (BCF = 2.529)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.954E+010  hours   (8.143E+008 days)
    Half-Life from Model Lake : 2.132E+011  hours   (8.883E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       4.57e-007       15.3         1000       
   Water     36.1            1.44e+003    1000       
   Soil      63.8            2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.45e+003 hr

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