ChemSpider 2D Image | Phenazone | C11H12N2O

Phenazone

  • Molecular FormulaC11H12N2O
  • Average mass188.226 Da
  • Monoisotopic mass188.094955 Da
  • ChemSpider ID2121

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Phenazone [Wiki]
1,5-Dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
1,5-Dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
1,5-Diméthyl-2-phényl-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
1,5-Dimethyl-2-phenyl-3-pyrazolone
2,3-DIMETHYL-1-PHENYLPYRAZOL-5-ONE
3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-2-phenyl- [ACD/Index Name]
60-80-0 [RN]
Analgesine
ANTIPYRINE [JAN] [USAN]
More...

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

10784_FLUKA [DBID]
A4411_SIGMA [DBID]
A5882_SIAL [DBID]
AI3-15293 [DBID]
AIDS020293 [DBID]
AIDS-020293 [DBID]
CCRIS 1369 [DBID]
CHEBI:31225 [DBID]
D01776 [DBID]
DivK1c_000484 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless crystals Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with ammonia, strong acids, alkalies, strong oxidizing agents,metallic salts, phenol. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1800 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-36/37/38 Alfa Aesar A11089
      26-36/37 Alfa Aesar A11089
      GHS07 Biosynth Q-201552
      H302; H315; H319; H335 Biosynth Q-201552
      H302-H315-H319-H335 Alfa Aesar A11089
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-201552
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A11089
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A11089
      Warning Biosynth Q-201552
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A11089
      Xn Abblis Chemicals AB1009247
    • Compound Source:

      synthetic Microsource [01500128]
  • Gas Chromatography
    • Retention Index (Kovats):

      1679 (estimated with error: 83) NIST Spectra mainlib_187739, replib_65054, replib_238387, replib_250704, replib_312955, replib_335360
      1847 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 250 C; CAS no: 60800; Active phase: SPB-1; Carrier gas: He; Data type: Kovats RI; Authors: Lora-Tamayo, C.; Rams, M.A.; Chacon, J.M.R., Gas Chromatographic Data for 187 Nitrogen- or Phosphorus-Containing Drugs and Metabolites of Toxicological Interest Analysed on Methyl Silicone Capillary Columns, J. Chromatogr., 374, 1986, 73-85.) NIST Spectra nist ri
      1830 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 60800; Active phase: SE-30; Data type: Kovats RI; Authors: Moffat, A.C.; Stead, A.H.; Smalldon, K.W., Optimum use of paper, thin-layer and gas-liquid chromatography for the identification of basic drugs. III. Gas-liquid chromatography, J. Chromatogr., 90, 1974, 19-33., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 200 C; CAS no: 60800; Active phase: OV-1; Data type: Kovats RI; Authors: Berninger, H.; Moller, M.R., Retentionsindices zur gaschromatographischen Identifizierung von Arzneimitteln, Arch. Toxicol., 37, 1977, 295-305.) NIST Spectra nist ri
      1895 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 60800; Active phase: OV-1; Carrier gas: N2; Substrate: Chromosorb G, AW-DMCS; Data type: Kovats RI; Authors: Berninger, H.; Grunnagel, R.; Mall, S.; Moller, M.R., Gas chromatographic identification of unknown substances from body fluids by menas of retention indices, Beitr. Gerichtl. Med., 33, 1975, 185-191.) NIST Spectra nist ri
      1900 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 60800; Active phase: OV-1; Carrier gas: N2; Substrate: Chromosorb G, AW-DMCS; Data type: Kovats RI; Authors: Berninger, H.; Grunnagel, R.; Mall, S.; Moller, M.R., Gas chromatographic identification of unknown substances from body fluids by menas of retention indices, Beitr. Gerichtl. Med., 33, 1975, 185-191.) NIST Spectra nist ri
      3082 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 1 m; Column type: Packed; CAS no: 60800; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Moffat, A.C.; Stead, A.H.; Smalldon, K.W., Optimum use of paper, thin-layer and gas-liquid chromatography for the identification of basic drugs. III. Gas-liquid chromatography, J. Chromatogr., 90, 1974, 19-33.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1850.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.75 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 155 C; End T: 290 C; End time: 10 min; Start time: 4 min; CAS no: 60800; Active phase: SPB-1; Carrier gas: He; Phase thickness: 10 um; Data type: Normal alkane RI; Authors: Coudore, F.; Alazard, J.-M.; Paire, M.; Andraud, G.; Lavarenne, J., Rapid toxicological screening of barbiturates in plasma by wide-bore capillary gas chromatography and nitrogen-phosphorus detection, J. Anal. Toxicol., 17, 1993, 109-113.) NIST Spectra nist ri
      1848 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 60800; 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
      1860 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.205 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 110 C; End T: 230 C; End time: 5 min; CAS no: 60800; Active phase: SP-2100; Carrier gas: N2; Data type: Normal alkane RI; Authors: Kinberger, B.; Holmen, A.; Wahrgren, P., Determination of barbiturates and some neutral drugs in serum using quartz glass capillary gas chromatography, J. Chromatogr., 224, 1981, 449-455.) NIST Spectra nist ri
      1863.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 100 0C (0.4 min) ^ 25 0C/min -> 200 0C ^ 10 0C/min -> 290 0C (10 min); CAS no: 60800; Active phase: HG-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Kontinen, I.; Nokua, J.; Ojanpera, I.; Vuori, E., Precise gas chromatography with retention time locking in comprehensive toxicological screening for drugs in blood, J. Chromatogr. B, 788, 2003, 243-250.) NIST Spectra nist ri
      1844.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 90 C; End T: 320 C; CAS no: 60800; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Takeda, A.; Tanaka, H.; Shinohara, T.; Ohtake, I., Systematic analysis of acid, neutral and basic drugs in horse plasma by combination of solid-phase extraction, non-aqueous partitioning and gas chromatography-mass spectrometry, J. Chromatogr. B, 758, 2001, 235-248.) NIST Spectra nist ri
      1835.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 70 0C (0.7 min) ^ 20 0C/min -> 140 0C ^ 10 0C/min -> 280 0C (4 min); CAS no: 60800; Active phase: NB-54; Carrier gas: He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Ojanpera, I.; Rasanen, I.; Vuori, E., Automated quantitative screening for acidic and neutral drugs in whole blood by dual-column capillary gas chromatography, J. Anal. Toxicol., 15, 1991, 204-208.) NIST Spectra nist ri
    • Retention Index (Linear):

      1830 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 60800; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 319.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 114.8±15.0 °C
Index of Refraction: 1.585
Molar Refractivity: 54.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.27
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 2.07
ACD/KOC (pH 5.5): 58.56
ACD/LogD (pH 7.4): 0.72
ACD/BCF (pH 7.4): 2.07
ACD/KOC (pH 7.4): 58.56
Polar Surface Area: 24 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 162.8±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) =  0.59
    Log Kow (Exper. database match) =  0.38
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000279  (Modified Grain method)
    MP  (exp database):  68 deg C
    BP  (exp database):  319 deg C
    Subcooled liquid VP: 0.000708 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):  2.376e+004
       log Kow used: 0.38 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.19e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  1e+005 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1393e+005 mg/L
    Wat Sol (Exper. database match) =  51900.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  100000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.65E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.908E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (exp database)
  Log Kaw used:  -7.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.946
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7860
   Biowin2 (Non-Linear Model)     :   0.8943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8052  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5811  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2003
   Biowin6 (MITI Non-Linear Model):   0.0962
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3444
 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):  0.0944 Pa (0.000708 mm Hg)
  Log Koa (Koawin est  ): 7.946
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18E-005 
       Octanol/air (Koa) model:  2.17E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00115 
       Mackay model           :  0.00254 
       Octanol/air (Koa) model:  0.00173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.0663 E-12 cm3/molecule-sec
      Half-Life =     0.334 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.003 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): 0.00184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  223.1
      Log Koc:  2.349 

 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 (expkow database)

 Volatilization from Water:
    Henry LC:  6.65E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.208E+006  hours   (5.033E+004 days)
    Half-Life from Model Lake : 1.318E+007  hours   (5.491E+005 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       0.0152          6.01         1000       
   Water     37.9            360          1000       
   Soil      62              720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 580 hr




                    

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