2-Carbomethoxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene C10H15NO2 structure – Flashcards
Flashcard maker : Stephanie Landry
| Molecular Formula | C10H15NO2 |
| Average mass | 181.232 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 250.2±20.0 °C at 760 mmHg |
| Flash Point | 96.9±12.6 °C |
| Molar Refractivity | 49.2±0.3 cm3 |
| Polarizability | 19.5±0.5 10-24cm3 |
| Surface Tension | 37.5±3.0 dyne/cm |
| Molar Volume | 162.9±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 250.2±20.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 48.8±3.0 kJ/mol |
| Flash Point: | 96.9±12.6 °C |
| Index of Refraction: | 1.515 |
| Molar Refractivity: | 49.2±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.70 |
| ACD/LogD (pH 5.5): | -1.14 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | 0.57 |
| ACD/BCF (pH 7.4): | 1.10 |
| ACD/KOC (pH 7.4): | 24.03 |
| Polar Surface Area: | 30 Å2 |
| Polarizability: | 19.5±0.5 10-24cm3 |
| Surface Tension: | 37.5±3.0 dyne/cm |
| Molar Volume: | 162.9±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) = 1.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 243.08 (Adapted Stein & Brown method) Melting Pt (deg C): 47.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0236 (Modified Grain method) Subcooled liquid VP: 0.0379 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): 5.63e+004 log Kow used: 1.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42290 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.86E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.996E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.16 (KowWin est) Log Kaw used: -5.802 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.962 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6302 Biowin2 (Non-Linear Model) : 0.9082 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6841 (weeks-months) Biowin4 (Primary Survey Model) : 3.5272 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5229 Biowin6 (MITI Non-Linear Model): 0.3585 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5807 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): 5.05 Pa (0.0379 mm Hg) Log Koa (Koawin est ): 6.962 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.94E-007 Octanol/air (Koa) model: 2.25E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.14E-005 Mackay model : 4.75E-005 Octanol/air (Koa) model: 0.00018 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.5269 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.770 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 3.45E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 181.1 Log Koc: 2.258 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.195 (BCF = 1.566) log Kow used: 1.16 (estimated) Volatilization from Water: Henry LC: 3.86E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.042E+004 hours (850.9 days) Half-Life from Model Lake : 2.229E+005 hours (9287 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.111 1.81 1000 Water 45.1 900 1000 Soil 54.7 1.8e+003 1000 Sediment 0.099 8.1e+003 0 Persistence Time: 693 hr
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