Ampyrone C11H13N3O structure – Flashcards
Flashcard maker : Dennis Jennings
Contents
| Molecular Formula | C11H13N3O |
| Average mass | 203.240 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 309.0±45.0 °C at 760 mmHg |
| Flash Point | 140.7±28.7 °C |
| Molar Refractivity | 58.1±0.3 cm3 |
| Polarizability | 23.0±0.5 10-24cm3 |
| Surface Tension | 47.6±3.0 dyne/cm |
| Molar Volume | 168.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 309.0±45.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 55.0±3.0 kJ/mol |
| Flash Point: | 140.7±28.7 °C |
| Index of Refraction: | 1.607 |
| Molar Refractivity: | 58.1±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.40 |
| ACD/LogD (pH 5.5): | 0.13 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 27.60 |
| ACD/LogD (pH 7.4): | 0.15 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 28.61 |
| Polar Surface Area: | 50 Å2 |
| Polarizability: | 23.0±0.5 10-24cm3 |
| Surface Tension: | 47.6±3.0 dyne/cm |
| Molar Volume: | 168.4±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) = -0.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 367.38 (Adapted Stein & Brown method) Melting Pt (deg C): 145.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.62E-006 (Modified Grain method) MP (exp database): 109 deg C Subcooled liquid VP: 5.09E-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): 2379 log Kow used: -0.07 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 7.28e+005 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 728000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.566E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.07 (KowWin est) Log Kaw used: -9.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.864 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9327 Biowin2 (Non-Linear Model) : 0.9540 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7965 (weeks ) Biowin4 (Primary Survey Model) : 3.6027 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1827 Biowin6 (MITI Non-Linear Model): 0.0480 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5953 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): 0.00679 Pa (5.09E-005 mm Hg) Log Koa (Koawin est ): 9.864 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000442 Octanol/air (Koa) model: 0.00179 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0157 Mackay model : 0.0342 Octanol/air (Koa) model: 0.126 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.6773 E-12 cm3/molecule-sec Half-Life = 0.220 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.637 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): 0.0249 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 282.9 Log Koc: 2.452 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: -0.07 (estimated) Volatilization from Water: Henry LC: 2.85E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.929E+008 hours (1.22E+007 days) Half-Life from Model Lake : 3.195E+009 hours (1.331E+008 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 6.73e-005 4.33 1000 Water 38.6 360 1000 Soil 61.4 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 582 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
