Home Page Flashcards N-Methyl-2-pyridone C6H7NO structure - Flashcards

N-Methyl-2-pyridone C6H7NO structure – Flashcards

Flashcard maker : Jennifer Hawkins

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Flash Point:
Experimental Gravity:
Experimental Refraction Index:
Appearance:
Safety:
Retention Index (Kovats):
Retention Index (Normal Alkane):

Molecular Formula	C₆H₇NO
Average mass	109.126 Da
Density	1.1±0.1 g/cm³
Boiling Point	250.0±0.0 °C at 760 mmHg
Flash Point	125.1±9.9 °C
Molar Refractivity	30.7±0.3 cm³
Polarizability	12.2±0.5 10^-24cm³
Surface Tension	36.6±3.0 dyne/cm
Molar Volume	100.6±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  30-32 °C Alfa Aesar
  
  31 °C Jean-Claude Bradley Open Melting Point Dataset 133, 18923
  
  30-32 °C Alfa Aesar B24244
  
  30-32 °C LabNetwork LN00239337
- Experimental Boiling Point:
  
  249-251 °C Alfa Aesar
  
  249-251 °C Alfa Aesar B24244
- Experimental Flash Point:
  
  110 °C Alfa Aesar
  
  110 °C Alfa Aesar
  
  110 °F (43.3333 °C)
  Alfa Aesar B24244
  
  230 °C LabNetwork LN00239337
- Experimental Gravity:
  
  1.112 g/mL Alfa Aesar B24244
- Experimental Refraction Index:
  
  1.569 Alfa Aesar B24244

Miscellaneous

Appearance:

Light-Yellow Liquid Novochemy
[NC-38739]

Safety:

20/21/36/37/39 Novochemy
[NC-38739]

22-36/37/38 Alfa Aesar B24244

23-26-36/37-60 Alfa Aesar B24244

26-36/37 Alfa Aesar B24244

36/37/38 Novochemy
[NC-38739]

GHS02; GHS07; GHS09 Novochemy
[NC-38739]

H302-H315-H319-H335 Alfa Aesar B24244

H304; H332; H403 Novochemy
[NC-38739]

P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B24244

P309+P311; P211; P242 Novochemy
[NC-38739]

R22 Novochemy
[NC-38739]

Warning Alfa Aesar B24244

Warning Novochemy
[NC-38739]

WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B24244

Gas Chromatography

Retention Index (Kovats):

1005 (estimated with error: 83) NIST Spectra mainlib_230807, replib_288490, replib_160270

Retention Index (Normal Alkane):

1143.4 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 694859; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure — property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri

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

Density:	1.1±0.1 g/cm³
Boiling Point:	250.0±0.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization:	48.7±3.0 kJ/mol
Flash Point:	125.1±9.9 °C
Index of Refraction:	1.522
Molar Refractivity:	30.7±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	0
#Rule of 5 Violations:	0

ACD/LogP:	-0.23
ACD/LogD (pH 5.5):	-0.13
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	20.30
ACD/LogD (pH 7.4):	-0.13
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	20.30
Polar Surface Area:	20 Å²
Polarizability:	12.2±0.5 10^-24cm³
Surface Tension:	36.6±3.0 dyne/cm
Molar Volume:	100.6±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) = -0.05
 Log Kow (Exper. database match) = -0.23
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 227.94 (Adapted Stein & Brown method)
 Melting Pt (deg C): 38.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0235 (Modified Grain method)
 MP (exp database): 31 deg C
 BP (exp database): 250 deg C
 Subcooled liquid VP: 0.0266 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): 1.721e+005
 log Kow used: -0.23 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.695e+005 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.49E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.961E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.23 (exp database)
 Log Kaw used: -5.992 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.762
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9057
 Biowin2 (Non-Linear Model) : 0.9845
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9038 (weeks )
 Biowin4 (Primary Survey Model) : 3.8957 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5393
 Biowin6 (MITI Non-Linear Model): 0.5974
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1055
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 3.55 Pa (0.0266 mm Hg)
 Log Koa (Koawin est ): 5.762
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.46E-007 
 Octanol/air (Koa) model: 1.42E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.06E-005 
 Mackay model : 6.77E-005 
 Octanol/air (Koa) model: 1.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 45.3776 E-12 cm3/molecule-sec
 Half-Life = 0.236 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.829 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec
 Half-Life = 1.415 Days (at 7E11 mol/cm3)
 Half-Life = 33.956 Hrs
 Fraction sorbed to airborne particulates (phi): 4.91E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 38.63
 Log Koc: 1.587 

 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: -0.23 (expkow database)

 Volatilization from Water:
 Henry LC: 2.49E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.456E+004 hours (1024 days)
 Half-Life from Model Lake : 2.681E+005 hours (1.117E+004 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 0.31 4.85 1000 
 Water 42.9 360 1000 
 Soil 56.7 720 1000 
 Sediment 0.0788 3.24e+003 0 
 Persistence Time: 440 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = -0.05
 Log Kow (Exper. database match) = -0.23
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 227.94 (Adapted Stein & Brown method)
 Melting Pt (deg C): 38.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0235 (Modified Grain method)
 MP (exp database): 31 deg C
 BP (exp database): 250 deg C
 Subcooled liquid VP: 0.0266 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): 1.721e+005
 log Kow used: -0.23 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.695e+005 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.49E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.961E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.23 (exp database)
 Log Kaw used: -5.992 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.762
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9057
 Biowin2 (Non-Linear Model) : 0.9845
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9038 (weeks )
 Biowin4 (Primary Survey Model) : 3.8957 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5393
 Biowin6 (MITI Non-Linear Model): 0.5974
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1055
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 3.55 Pa (0.0266 mm Hg)
 Log Koa (Koawin est ): 5.762
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.46E-007 
 Octanol/air (Koa) model: 1.42E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.06E-005 
 Mackay model : 6.77E-005 
 Octanol/air (Koa) model: 1.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 45.3776 E-12 cm3/molecule-sec
 Half-Life = 0.236 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.829 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec
 Half-Life = 1.415 Days (at 7E11 mol/cm3)
 Half-Life = 33.956 Hrs
 Fraction sorbed to airborne particulates (phi): 4.91E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 38.63
 Log Koc: 1.587 

 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: -0.23 (expkow database)

 Volatilization from Water:
 Henry LC: 2.49E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.456E+004 hours (1024 days)
 Half-Life from Model Lake : 2.681E+005 hours (1.117E+004 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 0.31 4.85 1000 
 Water 42.9 360 1000 
 Soil 56.7 720 1000 
 Sediment 0.0788 3.24e+003 0 
 Persistence Time: 440 hr

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N-Methyl-2-pyridone C6H7NO structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Appearance:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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