ChemSpider 2D Image | 4-amino-2-ethyl-N-(3-methoxyphenyl)pyrazole-3-carboxamide | C13H16N4O2

4-amino-2-ethyl-N-(3-methoxyphenyl)pyrazole-3-carboxamide

  • Molecular FormulaC13H16N4O2
  • Average mass260.292 Da
  • Monoisotopic mass260.127319 Da
  • ChemSpider ID5513560

More details:

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

1004451-79-9 [RN]
1H-Pyrazole-5-carboxamide, 4-amino-1-ethyl-N-(3-methoxyphenyl)- [ACD/Index Name]
4-Amino-1-ethyl-N-(3-methoxyphenyl)-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
4-Amino-1-ethyl-N-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
4-Amino-1-éthyl-N-(3-méthoxyphényl)-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
4-amino-2-ethyl-N-(3-methoxyphenyl)pyrazole-3-carboxamide
(4-amino-1-ethylpyrazol-5-yl)-N-(3-methoxyphenyl)carboxamide
4-Amino-2-ethyl-2 H -pyrazole-3-carboxylic acid (3-methoxy-phenyl)-amide
4-AMINO-2-ETHYL-2H-PYRAZOLE-3-CARBOXYLIC ACID (3-METHOXY-PHENYL)-AMIDE
MFCD06740537

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

ZINC04298926 [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: 384.3±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.3±3.0 kJ/mol
    Flash Point: 186.2±26.5 °C
    Index of Refraction: 1.615
    Molar Refractivity: 71.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.26
    ACD/LogD (pH 5.5): 1.57
    ACD/BCF (pH 5.5): 9.14
    ACD/KOC (pH 5.5): 169.61
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 9.14
    ACD/KOC (pH 7.4): 169.63
    Polar Surface Area: 82 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 48.2±7.0 dyne/cm
    Molar Volume: 203.9±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-009  (Modified Grain method)
    Subcooled liquid VP: 2.2E-007 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):  484.1
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  718.19 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.483E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -13.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7319
   Biowin2 (Non-Linear Model)     :   0.9125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3767  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6464  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1933
   Biowin6 (MITI Non-Linear Model):   0.0503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4419
 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):  2.93E-005 Pa (2.2E-007 mm Hg)
  Log Koa (Koawin est  ): 15.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  984 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.787 
       Mackay model           :  0.891 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.9309 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.839 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.22
      Log Koc:  1.904 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.771 (BCF = 5.903)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.904E+012  hours   (7.935E+010 days)
    Half-Life from Model Lake : 2.078E+013  hours   (8.657E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       3.07e-008       1.27         1000       
   Water     24.7            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


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