N-methyl-2-pyridone-5-carboxamide C7H8N2O2 structure – Flashcards
Flashcard maker : Bernice Cooper
| Molecular Formula | C7H8N2O2 |
| Average mass | 152.151 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 445.1±45.0 °C at 760 mmHg |
| Flash Point | 220.9±28.9 °C |
| Molar Refractivity | 38.5±0.3 cm3 |
| Polarizability | 15.3±0.5 10-24cm3 |
| Surface Tension | 44.4±3.0 dyne/cm |
| Molar Volume | 123.6±3.0 cm3 |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 445.1±45.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 70.3±3.0 kJ/mol |
| Flash Point: | 220.9±28.9 °C |
| Index of Refraction: | 1.536 |
| Molar Refractivity: | 38.5±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -1.76 |
| ACD/LogD (pH 5.5): | -1.32 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 4.53 |
| ACD/LogD (pH 7.4): | -1.33 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 4.51 |
| Polar Surface Area: | 58 Å2 |
| Polarizability: | 15.3±0.5 10-24cm3 |
| Surface Tension: | 44.4±3.0 dyne/cm |
| Molar Volume: | 123.6±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) = -1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 394.57 (Adapted Stein & Brown method) Melting Pt (deg C): 163.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.26E-007 (Modified Grain method) Subcooled liquid VP: 1.13E-005 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): 1.089e+005 log Kow used: -1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.78E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.831E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.73 (KowWin est) Log Kaw used: -9.811 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.081 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0954 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7545 (weeks ) Biowin4 (Primary Survey Model) : 4.0391 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5317 Biowin6 (MITI Non-Linear Model): 0.5025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5998 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): 0.00151 Pa (1.13E-005 mm Hg) Log Koa (Koawin est ): 8.081 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00199 Octanol/air (Koa) model: 2.96E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0671 Mackay model : 0.137 Octanol/air (Koa) model: 0.00236 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.5226 E-12 cm3/molecule-sec Half-Life = 0.419 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.029 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): 0.102 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 34.43 Log Koc: 1.537 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: -1.73 (estimated) Volatilization from Water: Henry LC: 3.78E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.911E+008 hours (7.961E+006 days) Half-Life from Model Lake : 2.084E+009 hours (8.684E+007 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 9.71e-005 7.76 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 394.57 (Adapted Stein & Brown method) Melting Pt (deg C): 163.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.26E-007 (Modified Grain method) Subcooled liquid VP: 1.13E-005 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): 1.089e+005 log Kow used: -1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.78E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.831E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.73 (KowWin est) Log Kaw used: -9.811 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.081 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0954 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7545 (weeks ) Biowin4 (Primary Survey Model) : 4.0391 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5317 Biowin6 (MITI Non-Linear Model): 0.5025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5998 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): 0.00151 Pa (1.13E-005 mm Hg) Log Koa (Koawin est ): 8.081 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00199 Octanol/air (Koa) model: 2.96E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0671 Mackay model : 0.137 Octanol/air (Koa) model: 0.00236 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.5226 E-12 cm3/molecule-sec Half-Life = 0.419 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.029 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): 0.102 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 34.43 Log Koc: 1.537 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: -1.73 (estimated) Volatilization from Water: Henry LC: 3.78E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.911E+008 hours (7.961E+006 days) Half-Life from Model Lake : 2.084E+009 hours (8.684E+007 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 9.71e-005 7.76 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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