ChemSpider 2D Image | MFCD00003143 | C11H12N2O2

MFCD00003143

  • Molecular FormulaC11H12N2O2
  • Average mass204.225 Da
  • Monoisotopic mass204.089874 Da
  • ChemSpider ID89318

More details:






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

1672-63-5 [RN]
3H-Pyrazol-3-one, 1,2-dihydro-4-hydroxy-1,5-dimethyl-2-phenyl- [ACD/Index Name]
4-Hydroxy-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
4-Hydroxy-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
4-Hydroxy-1,5-diméthyl-2-phényl-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
4-hydroxy-1,5-dimethyl-2-phenyl-3-pyrazolone
4-Hydroxy-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one
4-HYDROXYANTIPYRINE
MFCD00003143
3H-Pyrazol-3-one, 1,2-dihydro-4-hydroxy-1,5-dimethyl-2-phenyl- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 174055 [DBID]
109428_ALDRICH [DBID]
NCGC00016592-01 [DBID]
NSC174055 [DBID]
Prestwick_270 [DBID]
Prestwick0_000030 [DBID]
Prestwick1_000030 [DBID]
SPBio_002020 [DBID]
ZINC00119268 [DBID]
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1873 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 1672635; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 314.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.6±3.0 kJ/mol
Flash Point: 143.9±30.7 °C
Index of Refraction: 1.630
Molar Refractivity: 56.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.03
ACD/LogD (pH 5.5): 0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.82
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.83
Polar Surface Area: 44 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 157.8±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) =  -0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-008  (Modified Grain method)
    Subcooled liquid VP: 3.99E-007 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):  3629
       log Kow used: -0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4911e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.24E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.555E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.29  (KowWin est)
  Log Kaw used:  -7.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9371
   Biowin2 (Non-Linear Model)     :   0.9537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9298  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6874  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3076
   Biowin6 (MITI Non-Linear Model):   0.1510
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5507
 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):  5.32E-005 Pa (3.99E-007 mm Hg)
  Log Koa (Koawin est  ): 7.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0564 
       Octanol/air (Koa) model:  3.74E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.671 
       Mackay model           :  0.819 
       Octanol/air (Koa) model:  0.000299 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.0573 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.464 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): 0.745 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.39
      Log Koc:  1.057 

 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: -0.29 (estimated)

 Volatilization from Water:
    Henry LC:  8.24E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.015E+006  hours   (4.231E+004 days)
    Half-Life from Model Lake : 1.108E+007  hours   (4.616E+005 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       0.0595          5.38         1000       
   Water     39.4            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.0725          3.24e+003    0          
     Persistence Time: 550 hr




                    

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