ChemSpider 2D Image | 4-Amino-N-butyl-1-methyl-1H-pyrazole-5-carboxamide | C9H16N4O

4-Amino-N-butyl-1-methyl-1H-pyrazole-5-carboxamide

  • Molecular FormulaC9H16N4O
  • Average mass196.249 Da
  • Monoisotopic mass196.132416 Da
  • ChemSpider ID12561785

More details:

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

1006483-57-3 [RN]
1H-Pyrazole-5-carboxamide, 4-amino-N-butyl-1-methyl- [ACD/Index Name]
4-Amino-N-butyl-1-methyl-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
4-Amino-N-butyl-1-methyl-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
4-Amino-N-butyl-1-méthyl-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
(4-amino-1-methylpyrazol-5-yl)-N-butylcarboxamide
1431965-83-1 [RN]
4-Amino-2-methyl-2H-pyrazole-3-carboxylicacidbutylamide
4-amino-N-butyl-2-methylpyrazole-3-carboxamide
AG-C-01969
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 410.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.3±3.0 kJ/mol
    Flash Point: 202.1±24.6 °C
    Index of Refraction: 1.582
    Molar Refractivity: 53.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.40
    ACD/LogD (pH 5.5): 0.58
    ACD/BCF (pH 5.5): 1.62
    ACD/KOC (pH 5.5): 49.07
    ACD/LogD (pH 7.4): 0.58
    ACD/BCF (pH 7.4): 1.62
    ACD/KOC (pH 7.4): 49.09
    Polar Surface Area: 73 Å2
    Polarizability: 21.4±0.5 10-24cm3
    Surface Tension: 45.1±7.0 dyne/cm
    Molar Volume: 161.5±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.41E-007  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  6202
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4804e+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 :   5.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.252E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -11.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7389
   Biowin2 (Non-Linear Model)     :   0.9453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8747  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9307  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2545
   Biowin6 (MITI Non-Linear Model):   0.1158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5039
 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):  0.00183 Pa (1.37E-005 mm Hg)
  Log Koa (Koawin est  ): 12.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00164 
       Octanol/air (Koa) model:  1.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.056 
       Mackay model           :  0.116 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.0753 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.61
      Log Koc:  1.101 

 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 = 0.082 (BCF = 1.208)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.395E+010  hours   (5.812E+008 days)
    Half-Life from Model Lake : 1.522E+011  hours   (6.34E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.41e-006       1.2          1000       
   Water     34.4            360          1000       
   Soil      65.5            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 611 hr

    Click to predict properties on the Chemicalize site


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