ChemSpider 2D Image | 3-Methyl-5-pyrazolone | C4H6N2O

3-Methyl-5-pyrazolone

  • Molecular FormulaC4H6N2O
  • Average mass98.103 Da
  • Monoisotopic mass98.048012 Da
  • ChemSpider ID283071

More details:






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

3-Methyl-5-pyrazolone
108-26-9 [RN]
132712-71-1 [RN]
145091-87-8 [RN]
2-Pyrazolin-5-one, 3-methyl-
3H-Pyrazol-3-one, 1,2-dihydro-5-methyl- [ACD/Index Name]
3H-Pyrazol-3-one, 2,4-dihydro-5-methyl- [ACD/Index Name]
3-METHYL-1H-PYRAZOL-5-OL [ACD/IUPAC Name]
3-Methyl-2-pyrazolin-5-one
3-Methyl-3-pyrazolin-5-one
More...

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

303062_ALDRICH [DBID]
BR-25972 [DBID]
BRN 0606503 [DBID]
CCRIS 4693 [DBID]
NSC 4120 [DBID] [RN]
NSC265335 [DBID]
PubChem Substance ID 329761287 [DBID]
QA-7057 [DBID]
UNII:P378M0497D [DBID]
ZINC01471020 [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: 309.7±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 141.1±22.3 °C
Index of Refraction: 1.588
Molar Refractivity: 25.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.40
ACD/KOC (pH 5.5): 43.63
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.41
ACD/KOC (pH 7.4): 43.91
Polar Surface Area: 49 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 63.5±3.0 dyne/cm
Molar Volume: 75.7±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) =  -0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00107  (Modified Grain method)
    Subcooled liquid VP: 0.00517 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):  3.023e+004
       log Kow used: -0.84 (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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.569E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.84  (KowWin est)
  Log Kaw used:  -8.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7008
   Biowin2 (Non-Linear Model)     :   0.8342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9824  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0539
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6830
 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):  0.689 Pa (0.00517 mm Hg)
  Log Koa (Koawin est  ): 7.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.35E-006 
       Octanol/air (Koa) model:  1.47E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000157 
       Mackay model           :  0.000348 
       Octanol/air (Koa) model:  0.00118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.8850 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.477 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000253 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.31
      Log Koc:  1.436 

 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: -0.84 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.846E+006  hours   (4.102E+005 days)
    Half-Life from Model Lake : 1.074E+008  hours   (4.475E+006 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       0.00138         2.63         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 578 hr




                    

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