ChemSpider 2D Image | 4-Amino-1-ethyl-N-methyl-1H-pyrazole-3-carboxamide | C7H12N4O

4-Amino-1-ethyl-N-methyl-1H-pyrazole-3-carboxamide

  • Molecular FormulaC7H12N4O
  • Average mass168.196 Da
  • Monoisotopic mass168.101105 Da
  • ChemSpider ID5380544

More details:

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

1001500-46-4 [RN]
1H-Pyrazole-3-carboxamide, 4-amino-1-ethyl-N-methyl- [ACD/Index Name]
4-amino-1-ethyl-1 h-pyrazole-3-carboxylic acid methylamide
4-Amino-1-ethyl-N-methyl-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
4-Amino-1-ethyl-N-methyl-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
4-Amino-1-éthyl-N-méthyl-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
MFCD04969541 [MDL number]
(4-amino-1-ethylpyrazol-3-yl)-N-methylcarboxamide
4-Amino-1-ethyl-1 H -pyrazole-3-carboxylic acid me
4-Amino-1-ethyl-1 H -pyrazole-3-carboxylic acid methylamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02537367 [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: 397.1±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.7±3.0 kJ/mol
    Flash Point: 194.0±23.7 °C
    Index of Refraction: 1.609
    Molar Refractivity: 44.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.66
    ACD/LogD (pH 5.5): -0.35
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 15.28
    ACD/LogD (pH 7.4): -0.35
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 15.28
    Polar Surface Area: 73 Å2
    Polarizability: 17.7±0.5 10-24cm3
    Surface Tension: 48.6±7.0 dyne/cm
    Molar Volume: 129.2±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) =  0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-006  (Modified Grain method)
    Subcooled liquid VP: 4.96E-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):  2874
       log Kow used: 0.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.994E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.03  (KowWin est)
  Log Kaw used:  -11.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6439
   Biowin2 (Non-Linear Model)     :   0.8029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6383  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7021  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2391
   Biowin6 (MITI Non-Linear Model):   0.1109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2382
 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):  0.00661 Pa (4.96E-005 mm Hg)
  Log Koa (Koawin est  ): 11.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000454 
       Octanol/air (Koa) model:  0.193 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0161 
       Mackay model           :  0.035 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.1589 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0256 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.28E+010  hours   (9.501E+008 days)
    Half-Life from Model Lake : 2.488E+011  hours   (1.036E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.72e-007       1.24         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr

    Click to predict properties on the Chemicalize site


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