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trimethadione C6H9NO3 structure – Flashcards

Flashcard maker : Clarence Louder

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Solubility:
Safety:
Target Organs:
Therapeutical Effect:
Drug Status:
Compound Source:
Bio Activity:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₆H₉NO₃
Average mass	143.141 Da
Density	1.2±0.1 g/cm³
Boiling Point	155.8±23.0 °C at 760 mmHg
Flash Point	48.0±22.6 °C
Molar Refractivity	33.3±0.3 cm³
Polarizability	13.2±0.5 10^-24cm³
Surface Tension	33.5±3.0 dyne/cm
Molar Volume	122.2±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

45-48 °C Alfa Aesar

46 °C Jean-Claude Bradley Open Melting Point Dataset 16742, 21461

47 °C Jean-Claude Bradley Open Melting Point Dataset 3369

45-48 °C Alfa Aesar B24362

46-48 °C LabNetwork LN01303924

Experimental Boiling Point:

78-80 deg C / 5 mm (243.6692-246.5266 °C / 760 mmHg)
Alfa Aesar

78-80 °C / 5 mm (243.6692-246.5266 °C / 760 mmHg)
Alfa Aesar B24362
Experimental Solubility:

DMSO:40mg/mL MedChem Express http://www.medchemexpress.com/Flibanserin.html, HY-A0092

DMSO:45mg/mL MedChem Express HY-A0092

Miscellaneous

Safety:

53-45 Alfa Aesar B24362

61 Alfa Aesar B24362

CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B24362

Danger Alfa Aesar B24362

H360 Alfa Aesar B24362

P281-P201-P202-P308+P313-P405-P501a Alfa Aesar B24362

WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar B24362

Target Organs:

Calcium Channel inhibitor TargetMol T0283
Therapeutical Effect:

anticonvulsant Microsource
[01505466]
Drug Status:

USP-XXIII, INN, BAN, JAN Microsource
[01505466]
Compound Source:

synthetic Microsource
[01505466]

Bio Activity:

Calcium Channel TargetMol T0283

Membrane Transporter/Ion Channel TargetMol T0283

Others MedChem Express HY-A0092

Trimethadione is an oxazolidinedione anticonvulsant; commonly used to treat epileptic conditions. MedChem Express http://www.medchemexpress.com/Flibanserin.html, HY-A0092

Gas Chromatography

Retention Index (Kovats):

1280 (estimated with error: 89) NIST Spectra mainlib_352169, replib_59377, replib_245946

1080 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 0.6 m; Column type: Packed; Heat rate: 30 K/min; Start T: 100 C; End T: 310 C; End time: 5 min; Start time: 3 min; CAS no: 127480; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Maurer, H.H., Detection of anticonvulsants and their metabolites in urine within a “general unknown” analysis procedure using computerized gas chromatography-mass spectrometry, Arch. Toxicol., 64(7), 1990, 554-561.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1100 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 127480; 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

Retention Index (Linear):

1032.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 127480; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) 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:	155.8±23.0 °C at 760 mmHg
Vapour Pressure:	3.0±0.3 mmHg at 25°C
Enthalpy of Vaporization:	39.3±3.0 kJ/mol
Flash Point:	48.0±22.6 °C
Index of Refraction:	1.457
Molar Refractivity:	33.3±0.3 cm³
#H bond acceptors:	4
#H bond donors:	0
#Freely Rotating Bonds:	0
#Rule of 5 Violations:	0

ACD/LogP:	0.31
ACD/LogD (pH 5.5):	0.32
ACD/BCF (pH 5.5):	1.03
ACD/KOC (pH 5.5):	35.46
ACD/LogD (pH 7.4):	0.32
ACD/BCF (pH 7.4):	1.03
ACD/KOC (pH 7.4):	35.46
Polar Surface Area:	47 Å²
Polarizability:	13.2±0.5 10^-24cm³
Surface Tension:	33.5±3.0 dyne/cm
Molar Volume:	122.2±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

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 324.84 (Adapted Stein & Brown method)
 Melting Pt (deg C): 110.21 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000332 (Modified Grain method)
 MP (exp database): 46 deg C
 Subcooled liquid VP: 0.000517 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): 2.543e+004
 log Kow used: 0.59 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 5e+004 mg/L ( deg C)
 Exper. Ref: MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 31963 mg/L
 Wat Sol (Exper. database match) = 50000.00
 Exper. Ref: MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.85E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.459E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.59 (KowWin est)
 Log Kaw used: -4.121 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.711
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4955
 Biowin2 (Non-Linear Model) : 0.3214
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6707 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4878 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3551
 Biowin6 (MITI Non-Linear Model): 0.2406
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2631
 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): 0.0689 Pa (0.000517 mm Hg)
 Log Koa (Koawin est ): 4.711
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.35E-005 
 Octanol/air (Koa) model: 1.26E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00157 
 Mackay model : 0.00347 
 Octanol/air (Koa) model: 1.01E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.3184 E-12 cm3/molecule-sec
 Half-Life = 2.477 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 29.722 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00252 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10.69
 Log Koc: 1.029 

 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: 0.59 (estimated)

 Volatilization from Water:
 Henry LC: 1.85E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 379.9 hours (15.83 days)
 Half-Life from Model Lake : 4244 hours (176.8 days)

 Removal In Wastewater Treatment:
 Total removal: 1.97 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 percent
 Total to Air: 0.10 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.72 59.4 1000 
 Water 51.1 900 1000 
 Soil 46 1.8e+003 1000 
 Sediment 0.102 8.1e+003 0 
 Persistence Time: 598 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 324.84 (Adapted Stein & Brown method)
 Melting Pt (deg C): 110.21 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000332 (Modified Grain method)
 MP (exp database): 46 deg C
 Subcooled liquid VP: 0.000517 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): 2.543e+004
 log Kow used: 0.59 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 5e+004 mg/L ( deg C)
 Exper. Ref: MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 31963 mg/L
 Wat Sol (Exper. database match) = 50000.00
 Exper. Ref: MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.85E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.459E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.59 (KowWin est)
 Log Kaw used: -4.121 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.711
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4955
 Biowin2 (Non-Linear Model) : 0.3214
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6707 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4878 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3551
 Biowin6 (MITI Non-Linear Model): 0.2406
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2631
 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): 0.0689 Pa (0.000517 mm Hg)
 Log Koa (Koawin est ): 4.711
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.35E-005 
 Octanol/air (Koa) model: 1.26E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00157 
 Mackay model : 0.00347 
 Octanol/air (Koa) model: 1.01E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.3184 E-12 cm3/molecule-sec
 Half-Life = 2.477 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 29.722 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00252 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10.69
 Log Koc: 1.029 

 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: 0.59 (estimated)

 Volatilization from Water:
 Henry LC: 1.85E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 379.9 hours (15.83 days)
 Half-Life from Model Lake : 4244 hours (176.8 days)

 Removal In Wastewater Treatment:
 Total removal: 1.97 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 percent
 Total to Air: 0.10 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.72 59.4 1000 
 Water 51.1 900 1000 
 Soil 46 1.8e+003 1000 
 Sediment 0.102 8.1e+003 0 
 Persistence Time: 598 hr

Click to predict properties on the Chemicalize site

trimethadione C6H9NO3 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Solubility:

Safety:

Target Organs:

Therapeutical Effect:

Drug Status:

Compound Source:

Bio Activity:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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