ChemSpider 2D Image | 4-amino-1-ethyl-N-[(oxolan-2-yl)methyl]-1H-pyrazole-3-carboxamide | C11H18N4O2

4-amino-1-ethyl-N-[(oxolan-2-yl)methyl]-1H-pyrazole-3-carboxamide

  • Molecular FormulaC11H18N4O2
  • Average mass238.286 Da
  • Monoisotopic mass238.142975 Da
  • ChemSpider ID12539446

More details:

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

1005582-33-1 [RN]
1H-Pyrazole-3-carboxamide, 4-amino-1-ethyl-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
4-Amino-1-ethyl-N-(tetrahydro-2-furanylmethyl)-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
4-Amino-1-ethyl-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
4-Amino-1-éthyl-N-(tétrahydro-2-furanylméthyl)-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
4-amino-1-ethyl-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazole-3-carboxamide
4-amino-1-ethyl-N-[(oxolan-2-yl)methyl]-1H-pyrazole-3-carboxamide
(4-amino-1-ethylpyrazol-3-yl)-N-(oxolan-2-ylmethyl)carboxamide
4-Amino-1-ethyl-1 H -pyrazole-3-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide
4-Amino-1-ethyl-N-((tetrahydrofuran-2-yl)methyl)-1H-pyrazole-3-carboxamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 485.0±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 247.1±24.6 °C
    Index of Refraction: 1.640
    Molar Refractivity: 62.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.65
    ACD/LogD (pH 5.5): 0.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 25.20
    ACD/LogD (pH 7.4): 0.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 25.20
    Polar Surface Area: 82 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 53.9±7.0 dyne/cm
    Molar Volume: 172.6±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) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-008  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  9202
       log Kow used: 0.56 (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 :   5.07E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.032E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -14.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2631
   Biowin2 (Non-Linear Model)     :   0.0465
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4747  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5913  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1527
   Biowin6 (MITI Non-Linear Model):   0.0383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7105
 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):  0.000172 Pa (1.29E-006 mm Hg)
  Log Koa (Koawin est  ): 15.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0174 
       Octanol/air (Koa) model:  430 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.387 
       Mackay model           :  0.583 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.7325 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.485 (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: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.783E+013  hours   (7.428E+011 days)
    Half-Life from Model Lake : 1.945E+014  hours   (8.103E+012 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       1.27e-009       1.11         1000       
   Water     44.1            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1e+003 hr

    Click to predict properties on the Chemicalize site


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