Home Page Flashcards Phenazone C11H12N2O structure - Flashcards

Phenazone C11H12N2O structure – Flashcards

Flashcard maker : Sam Arent

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental LogP:
Experimental Flash Point:
Experimental Gravity:
Experimental Solubility:
Predicted Melting Point:
Appearance:
Stability:
Toxicity:
Safety:
Target Organs:
Compound Source:
Bio Activity:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₁₁H₁₂N₂O
Average mass	188.226 Da
Density	1.2±0.1 g/cm³
Boiling Point	319.0±0.0 °C at 760 mmHg
Flash Point	114.8±15.0 °C
Molar Refractivity	54.6±0.3 cm³
Polarizability	21.6±0.5 10^-24cm³
Surface Tension	42.7±3.0 dyne/cm
Molar Volume	162.8±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon
Predicted – Mcule

Experimental Physico-chemical Properties

Experimental Melting Point:

113 °C TCI D1876

111-114 °C Alfa Aesar

110 °C Oxford University Chemical Safety Data (No longer updated) More details

110 °C Jean-Claude Bradley Open Melting Point Dataset 14972

112 °C Jean-Claude Bradley Open Melting Point Dataset 16482, 17226

114 °C Jean-Claude Bradley Open Melting Point Dataset 16482, 17226, 22169

111 °C Jean-Claude Bradley Open Melting Point Dataset 27792, 27793, 27794, 27795

112.25 °C Jean-Claude Bradley Open Melting Point Dataset 27792, 27793, 27794, 27795

108.85 °C Jean-Claude Bradley Open Melting Point Dataset 27792, 27793, 27794, 27795

112.3 °C Jean-Claude Bradley Open Melting Point Dataset 27792, 27793, 27794, 27795

113 °C Jean-Claude Bradley Open Melting Point Dataset 6397

111-114 °C Alfa Aesar A11089

110 °C Biosynth Q-201552

109-111 °C (Literature) LabNetwork LN00194206

Experimental Boiling Point:

319 °C Oxford University Chemical Safety Data (No longer updated) More details

319 °C LabNetwork LN00194206
Experimental LogP:

0.268 Vitas-M STK328171
Experimental Flash Point:

114.8 °C Biosynth Q-201552
Experimental Gravity:

114.8 g/mL Biosynth Q-201552
Experimental Solubility:

DMSO 40 mg/mL; Water 40 mg/mL MedChem Express HY-B0171

No data available MedChem Express HY-B0171

Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  113 °C TCI
  
  113 °C TCI D1876

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colourless crystals Oxford University Chemical Safety Data (No longer updated) More details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

Target Organs:

COX inhibitor TargetMol T0734
Compound Source:

synthetic Microsource
[01500128]

Bio Activity:

Antipyrine is an analgesic and antipyretic agent. MedChem Express

Antipyrine is an analgesic and antipyretic agent.; Target: Others; Antipyrine is an analgesic and antipyretic that has been given by mouth and as ear drops. MedChem Express HY-B0171

Antipyrine is an analgesic and antipyretic agent.;Target: Antipyrine is an analgesic and antipyretic that has been given by mouth and as ear drops. Antipyrine is often used in testing the effects of other drugs or diseases on drug-metabolizing enzymes in the liver. Antipyrine was one of the first important synthetic drugs. antipyrine went into widespread clinical use as an antipyretic the same year it was synthesized. Two years after its introduction, reports began to appear of its analgesic effects and in the succeeding years, as the use of antipyrine as an antipyretic declined, it gained considerable popularity as an analgesic. The plasma halflife of antipyrine is significantly longer and the clearance significantly lower in the elderly group. This finding of an impaired metabolism of antipyrine in the elderly has since been confirmed in a much larger study and subsequently other drugs have been shown to be metabolized more slowly in this age group [1]. MedChem Express HY-B0171

Neuroscience TargetMol T0734

Others MedChem Express HY-B0171

Prostaglandin G/H synthase TargetMol T0734

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

Click to predict properties on the Chemicalize site

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Phenazone C11H12N2O structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental LogP:

Experimental Flash Point:

Experimental Gravity:

Experimental Solubility:

Predicted Melting Point:

Appearance:

Stability:

Toxicity:

Safety:

Target Organs:

Compound Source:

Bio Activity:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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