ChemSpider 2D Image | 1-ethylpyrazol-3-amine | C5H9N3

1-ethylpyrazol-3-amine

  • Molecular FormulaC5H9N3
  • Average mass111.145 Da
  • Monoisotopic mass111.079643 Da
  • ChemSpider ID10415733

More details:

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

1-Ethyl-1H-pyrazol-3-amin [German] [ACD/IUPAC Name]
1-Ethyl-1H-pyrazol-3-amine [ACD/IUPAC Name]
1-Éthyl-1H-pyrazol-3-amine [French] [ACD/IUPAC Name]
1-ethylpyrazol-3-amine
1H-Pyrazol-3-amine, 1-ethyl- [ACD/Index Name]
55361-49-4 [RN]
[55361-49-4] [RN]
1-Ethyl-1H-pyrazol-3-ylamine
1-Ethyl-3-amino-1H-pyrazole
1-ethyl-3-aminopyrazole
More...

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

CCRIS 4693 [DBID]
MFCD03422571 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 238.6±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.5±3.0 kJ/mol
    Flash Point: 98.1±19.8 °C
    Index of Refraction: 1.579
    Molar Refractivity: 31.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.09
    ACD/LogD (pH 5.5): 0.46
    ACD/BCF (pH 5.5): 1.30
    ACD/KOC (pH 5.5): 41.46
    ACD/LogD (pH 7.4): 0.47
    ACD/BCF (pH 7.4): 1.35
    ACD/KOC (pH 7.4): 43.11
    Polar Surface Area: 44 Å2
    Polarizability: 12.6±0.5 10-24cm3
    Surface Tension: 44.0±7.0 dyne/cm
    Molar Volume: 95.6±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) =  0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.108  (Modified Grain method)
    Subcooled liquid VP: 0.141 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):  7.569e+004
       log Kow used: 0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.573e+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 :   3.70E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.087E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.18  (KowWin est)
  Log Kaw used:  -5.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4609
   Biowin2 (Non-Linear Model)     :   0.3831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8186  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5790  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2900
   Biowin6 (MITI Non-Linear Model):   0.2279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3138
 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):  18.8 Pa (0.141 mm Hg)
  Log Koa (Koawin est  ): 6.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E-007 
       Octanol/air (Koa) model:  2.45E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.76E-006 
       Mackay model           :  1.28E-005 
       Octanol/air (Koa) model:  1.96E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.1013 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.26E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.236
      Log Koc:  0.916 

 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: 0.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.668E+004  hours   (695.2 days)
    Half-Life from Model Lake : 1.821E+005  hours   (7587 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       0.15            1.28         1000       
   Water     45.6            360          1000       
   Soil      54.1            720          1000       
   Sediment  0.0847          3.24e+003    0          
     Persistence Time: 372 hr

    Click to predict properties on the Chemicalize site


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