ChemSpider 2D Image | 4-(2-Aminoethyl)-5-methyl-1H-pyrazol-3(2H)-one | C6H11N3O

4-(2-Aminoethyl)-5-methyl-1H-pyrazol-3(2H)-one

  • Molecular FormulaC6H11N3O
  • Average mass141.171 Da
  • Monoisotopic mass141.090210 Da
  • ChemSpider ID3902637

More details:

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

214839-73-3 [RN]
3H-Pyrazol-3-one, 4-(2-aminoethyl)-1,2-dihydro-5-methyl- [ACD/Index Name]
4-(2-Aminoethyl)-5-methyl-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
4-(2-Aminoethyl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
4-(2-Aminoéthyl)-5-méthyl-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
4-(2-Aminoethyl)-5-methyl-1H-pyrazol-3(2H)-one
4-(2-aminoethyl)-1,2-dihydro-5-methyl-3H-Pyrazol-3-one
4-(2-aminoethyl)-5-methyl-1,2-dihydropyrazol-3-one
4-(2-Amino-ethyl)-5-methyl-1,2-dihydro-pyrazol-3-one
4-(2-Aminoethyl)-5-methyl-2,3-dihydro-1H-pyrazol-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.504
    Molar Refractivity: 37.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.03
    ACD/LogD (pH 5.5): -3.50
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.60
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 67 Å2
    Polarizability: 15.0±0.5 10-24cm3
    Surface Tension: 35.6±3.0 dyne/cm
    Molar Volume: 127.8±3.0 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) =  -1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000181 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):  4.947e+004
       log Kow used: -1.27 (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:
       Aliphatic Amines
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.731E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.27  (KowWin est)
  Log Kaw used:  -12.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8342
   Biowin2 (Non-Linear Model)     :   0.8922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9116  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6873  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0517
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9858
 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):  0.0241 Pa (0.000181 mm Hg)
  Log Koa (Koawin est  ): 11.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000124 
       Octanol/air (Koa) model:  0.0256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00447 
       Mackay model           :  0.00985 
       Octanol/air (Koa) model:  0.672 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.5688 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.030 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00716 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.4
      Log Koc:  2.091 

 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: -1.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.521E+010  hours   (2.3E+009 days)
    Half-Life from Model Lake : 6.023E+011  hours   (2.51E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.98e-007       1.33         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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