ChemSpider 2D Image | 2-(2-Hydroxyethyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one | C6H10N2O2

2-(2-Hydroxyethyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC6H10N2O2
  • Average mass142.156 Da
  • Monoisotopic mass142.074234 Da
  • ChemSpider ID379336

More details:






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

2-(2-Hydroxyethyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
2-(2-Hydroxyethyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
2-(2-Hydroxyéthyl)-5-méthyl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 2,4-dihydro-2-(2-hydroxyethyl)-5-methyl- [ACD/Index Name]
1-(2-Hydroxyethyl)-3-methyl-1H-pyrazol-5(4H)-one
1-(2-HYDROXYETHYL)-3-METHYL-1H-PYRAZOL-5-(4H)-ONE
1-(2-hydroxyethyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one
2-(2-hydroxyethyl)-5-methyl-2,4-dihydropyrazol-3-one
2-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one
56226-25-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC243508 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 255.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 57.2±6.0 kJ/mol
Flash Point: 108.1±27.9 °C
Index of Refraction: 1.574
Molar Refractivity: 36.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.07
ACD/LogD (pH 5.5): -0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.16
ACD/LogD (pH 7.4): -0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.18
Polar Surface Area: 53 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 48.2±7.0 dyne/cm
Molar Volume: 109.6±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) =  -0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-005  (Modified Grain method)
    Subcooled liquid VP: 6.77E-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):  1.17e+004
       log Kow used: -0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8542e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.918E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.54  (KowWin est)
  Log Kaw used:  -10.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8386
   Biowin2 (Non-Linear Model)     :   0.8917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0450  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7721  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5693
   Biowin6 (MITI Non-Linear Model):   0.6320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8212
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00903 Pa (6.77E-005 mm Hg)
  Log Koa (Koawin est  ): 9.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000332 
       Octanol/air (Koa) model:  0.000927 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0119 
       Mackay model           :  0.0259 
       Octanol/air (Koa) model:  0.069 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.5897 E-12 cm3/molecule-sec
      Half-Life =     0.435 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.220 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0189 (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: -0.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.733E+008  hours   (1.555E+007 days)
    Half-Life from Model Lake : 4.072E+009  hours   (1.697E+008 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       4.46e-005       10.4         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr




                    

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