Pirfenidone C12H11NO structure – Flashcards
Flashcard maker : Ray Collins
Contents
| Molecular Formula | C12H11NO |
| Average mass | 185.222 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 329.1±15.0 °C at 760 mmHg |
| Flash Point | 152.7±11.6 °C |
| Molar Refractivity | 55.1±0.3 cm3 |
| Polarizability | 21.8±0.5 10-24cm3 |
| Surface Tension | 43.3±3.0 dyne/cm |
| Molar Volume | 162.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 329.1±15.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 57.2±3.0 kJ/mol |
| Flash Point: | 152.7±11.6 °C |
| Index of Refraction: | 1.592 |
| Molar Refractivity: | 55.1±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.82 |
| ACD/LogD (pH 5.5): | 1.69 |
| ACD/BCF (pH 5.5): | 11.37 |
| ACD/KOC (pH 5.5): | 198.32 |
| ACD/LogD (pH 7.4): | 1.69 |
| ACD/BCF (pH 7.4): | 11.37 |
| ACD/KOC (pH 7.4): | 198.32 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 21.8±0.5 10-24cm3 |
| Surface Tension: | 43.3±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) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 338.02 (Adapted Stein & Brown method) Melting Pt (deg C): 110.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.68E-005 (Modified Grain method) Subcooled liquid VP: 0.000253 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): 1205 log Kow used: 1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1728.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.16E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.443E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (KowWin est) Log Kaw used: -5.427 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.337 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9976 Biowin2 (Non-Linear Model) : 0.9924 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7576 (weeks ) Biowin4 (Primary Survey Model) : 3.7908 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3478 Biowin6 (MITI Non-Linear Model): 0.2262 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2909 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): 0.0337 Pa (0.000253 mm Hg) Log Koa (Koawin est ): 7.337 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.89E-005 Octanol/air (Koa) model: 5.33E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0032 Mackay model : 0.00706 Octanol/air (Koa) model: 0.000426 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.4525 E-12 cm3/molecule-sec Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.447 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs Fraction sorbed to airborne particulates (phi): 0.00513 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 324.5 Log Koc: 2.511 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 = 0.774 (BCF = 5.938) log Kow used: 1.91 (estimated) Volatilization from Water: Henry LC: 9.16E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8700 hours (362.5 days) Half-Life from Model Lake : 9.503E+004 hours (3960 days) Removal In Wastewater Treatment: Total removal: 2.18 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.251 2.53 1000 Water 31.7 360 1000 Soil 68 720 1000 Sediment 0.102 3.24e+003 0 Persistence Time: 436 hr
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