ChemSpider 2D Image | 1-(4-aminophenyl)-N-(2-methoxyethyl)pyrazole-3-carboxamide | C13H16N4O2

1-(4-aminophenyl)-N-(2-methoxyethyl)pyrazole-3-carboxamide

  • Molecular FormulaC13H16N4O2
  • Average mass260.292 Da
  • Monoisotopic mass260.127319 Da
  • ChemSpider ID21266327

More details:

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

1-(4-Aminophenyl)-N-(2-methoxyethyl)-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
1-(4-Aminophenyl)-N-(2-methoxyethyl)-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
1-(4-Aminophényl)-N-(2-méthoxyéthyl)-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
1-(4-aminophenyl)-N-(2-methoxyethyl)pyrazole-3-carboxamide
1155164-49-0 [RN]
1H-Pyrazole-3-carboxamide, 1-(4-aminophenyl)-N-(2-methoxyethyl)- [ACD/Index Name]
[1-(4-aminophenyl)pyrazol-3-yl]-N-(2-methoxyethyl)carboxamide
AGN-PC-04Y5ZH
AKOS005167643
MCULE-3977857710
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 525.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.9±3.0 kJ/mol
    Flash Point: 271.4±27.3 °C
    Index of Refraction: 1.614
    Molar Refractivity: 71.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.71
    ACD/LogD (pH 5.5): 0.46
    ACD/BCF (pH 5.5): 1.32
    ACD/KOC (pH 5.5): 42.40
    ACD/LogD (pH 7.4): 0.46
    ACD/BCF (pH 7.4): 1.32
    ACD/KOC (pH 7.4): 42.44
    Polar Surface Area: 82 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 50.1±7.0 dyne/cm
    Molar Volume: 204.8±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) =  0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-009  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  7987
       log Kow used: 0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7835e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.65E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.177E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (KowWin est)
  Log Kaw used:  -17.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2527
   Biowin2 (Non-Linear Model)     :   0.0345
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4261  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5595  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0567
   Biowin6 (MITI Non-Linear Model):   0.0211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8670
 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):  1.95E-005 Pa (1.46E-007 mm Hg)
  Log Koa (Koawin est  ): 18.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  2.73E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.848 
       Mackay model           :  0.925 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.4600 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.35
      Log Koc:  1.186 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.48 (estimated)

 Volatilization from Water:
    Henry LC:  6.65E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.42E+016  hours   (5.919E+014 days)
    Half-Life from Model Lake :  1.55E+017  hours   (6.457E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       8.15e-012       1.88         1000       
   Water     44.5            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 999 hr

    Click to predict properties on the Chemicalize site


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