ChemSpider 2D Image | Ethyl 5-amino-1-(2,4-dichlorophenyl)-1H-pyrazole-4-carboxylate | C12H11Cl2N3O2

Ethyl 5-amino-1-(2,4-dichlorophenyl)-1H-pyrazole-4-carboxylate

  • Molecular FormulaC12H11Cl2N3O2
  • Average mass300.141 Da
  • Monoisotopic mass299.022827 Da
  • ChemSpider ID138922

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

1H-Pyrazole-4-carboxylic acid, 5-amino-1-(2,4-dichlorophenyl)-, ethyl ester [ACD/Index Name]
5-Amino-1-(2,4-dichlorophényl)-1H-pyrazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
83279-66-7 [RN]
Ethyl 5-amino-1-(2,4-dichlorophenyl)-1H-pyrazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-5-amino-1-(2,4-dichlorphenyl)-1H-pyrazol-4-carboxylat [German] [ACD/IUPAC Name]
[83279-66-7] [RN]
2-(chloromethyl)pyrazine hydrochloride
aminodichlorophenylpyrazolecarboxylicacid
ethyl 5-amino-1-(2,4-dichlorophenyl)pyrazole-4-carboxylate
Ethyl 5-amino-1-(2,4-dichlorophenyl)-pyrazole-4-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00169263 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 437.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 218.2±28.7 °C
    Index of Refraction: 1.639
    Molar Refractivity: 72.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 890.92
    ACD/KOC (pH 5.5): 4498.79
    ACD/LogD (pH 7.4): 4.18
    ACD/BCF (pH 7.4): 890.93
    ACD/KOC (pH 7.4): 4498.82
    Polar Surface Area: 70 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 52.0±7.0 dyne/cm
    Molar Volume: 202.6±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-007  (Modified Grain method)
    Subcooled liquid VP: 3.63E-006 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):  86.18
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  754.9 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 :   2.23E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.903E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -12.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1802
   Biowin2 (Non-Linear Model)     :   0.0426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1279  (months      )
   Biowin4 (Primary Survey Model) :   3.2046  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1003
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5097
 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):  0.000484 Pa (3.63E-006 mm Hg)
  Log Koa (Koawin est  ): 14.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0062 
       Octanol/air (Koa) model:  89.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.183 
       Mackay model           :  0.331 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6808 E-12 cm3/molecule-sec
      Half-Life =     0.682 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.185 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.257 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  239.7
      Log Koc:  2.380 

 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 = 1.241 (BCF = 17.42)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.549E+010  hours   (1.895E+009 days)
    Half-Life from Model Lake : 4.962E+011  hours   (2.068E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       1.65e-007       16.4         1000       
   Water     14.4            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

    Click to predict properties on the Chemicalize site


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