ChemSpider 2D Image | 5-Methyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one | C10H10N2O

5-Methyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC10H10N2O
  • Average mass174.199 Da
  • Monoisotopic mass174.079315 Da
  • ChemSpider ID63516

More details:






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

243-261-8 [EINECS]
3H-Pyrazol-3-one, 1,2-dihydro-5-methyl-2-phenyl- [ACD/Index Name]
5-Methyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
5-Methyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
5-Méthyl-2-phényl-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
[19735-89-8]
[89-25-8]
1,2-Dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one
19735-89-8 [RN]
'19735-89-8
More...

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

CCRIS 4693 [DBID]
MFCD00003138 [DBID]
ZINC00281091 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Off-white Powder Novochemy [NC-05551]
    • Safety:

      20/21/36/37/39 Novochemy [NC-05551]
      36/37/38 Novochemy [NC-05551]
      GHS07; GHS09 Novochemy [NC-05551]
      H332; H403 Novochemy [NC-05551]
      IRRITANT Matrix Scientific 073679
      P309+P311; P211; P242 Novochemy [NC-05551]
      R52/53 Novochemy [NC-05551]
      Warning Novochemy [NC-05551]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 276.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 121.0±22.6 °C
Index of Refraction: 1.587
Molar Refractivity: 49.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 3.32
ACD/KOC (pH 5.5): 82.11
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 3.32
ACD/KOC (pH 7.4): 82.11
Polar Surface Area: 32 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 147.8±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-005  (Modified Grain method)
    MP  (exp database):  128 deg C
    Subcooled liquid VP: 0.000197 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):  2.776e+004
       log Kow used: 0.38 (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 :   3.03E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.519E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -7.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7927
   Biowin2 (Non-Linear Model)     :   0.9117
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8362  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6013  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1314
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4240
 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):  0.0263 Pa (0.000197 mm Hg)
  Log Koa (Koawin est  ): 8.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000114 
       Octanol/air (Koa) model:  4.75E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00411 
       Mackay model           :  0.00905 
       Octanol/air (Koa) model:  0.00379 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.8015 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.368 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): 0.00658 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  176
      Log Koc:  2.245 

 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: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.55E+006  hours   (1.063E+005 days)
    Half-Life from Model Lake : 2.782E+007  hours   (1.159E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.00692         2.46         1000       
   Water     37.9            360          1000       
   Soil      62              720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 579 hr




                    

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