abametapir C12H12N2 structure – Flashcards
Flashcard maker : Maxim Beck
Contents
| Molecular Formula | C12H12N2 |
| Average mass | 184.237 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 315.7±37.0 °C at 760 mmHg |
| Flash Point | 119.3±18.1 °C |
| Molar Refractivity | 56.7±0.3 cm3 |
| Polarizability | 22.5±0.5 10-24cm3 |
| Surface Tension | 42.8±3.0 dyne/cm |
| Molar Volume | 173.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 315.7±37.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 53.5±3.0 kJ/mol |
| Flash Point: | 119.3±18.1 °C |
| Index of Refraction: | 1.566 |
| Molar Refractivity: | 56.7±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.20 |
| ACD/LogD (pH 5.5): | 2.39 |
| ACD/BCF (pH 5.5): | 37.23 |
| ACD/KOC (pH 5.5): | 441.38 |
| ACD/LogD (pH 7.4): | 2.47 |
| ACD/BCF (pH 7.4): | 44.11 |
| ACD/KOC (pH 7.4): | 523.01 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 22.5±0.5 10-24cm3 |
| Surface Tension: | 42.8±3.0 dyne/cm |
| Molar Volume: | 173.7±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) = 2.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 316.46 (Adapted Stein & Brown method) Melting Pt (deg C): 96.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000164 (Modified Grain method) Subcooled liquid VP: 0.000811 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): 404.4 log Kow used: 2.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 419.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.63E-010 atm-m3/mole Group Method: 6.14E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.831E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.47 (KowWin est) Log Kaw used: -7.452 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.922 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4600 Biowin2 (Non-Linear Model) : 0.1506 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2140 (months ) Biowin4 (Primary Survey Model) : 3.4074 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2293 Biowin6 (MITI Non-Linear Model): 0.0849 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8021 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): 0.108 Pa (0.000811 mm Hg) Log Koa (Koawin est ): 9.922 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.77E-005 Octanol/air (Koa) model: 0.00205 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.001 Mackay model : 0.00221 Octanol/air (Koa) model: 0.141 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.8479 E-12 cm3/molecule-sec Half-Life = 5.788 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 69.458 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00161 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 652.4 Log Koc: 2.815 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 = 1.205 (BCF = 16.05) log Kow used: 2.47 (estimated) Volatilization from Water: Henry LC: 6.14E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.294E+006 hours (5.393E+004 days) Half-Life from Model Lake : 1.412E+007 hours (5.883E+005 days) Removal In Wastewater Treatment: Total removal: 3.01 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.91 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 0.00357 139 1000 Water 15.1 1.44e+003 1000 Soil 84.8 2.88e+003 1000 Sediment 0.122 1.3e+004 0 Persistence Time: 2.34e+003 hr
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