1-(N-Morpholino)cyclopentene C9H15NO structure – Flashcards
Flashcard maker : Ruth Blanco
Contents
| Molecular Formula | C9H15NO |
| Average mass | 153.221 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 227.8±0.0 °C at 760 mmHg |
| Flash Point | 60.0±0.0 °C |
| Molar Refractivity | 44.3±0.3 cm3 |
| Polarizability | 17.6±0.5 10-24cm3 |
| Surface Tension | 42.0±3.0 dyne/cm |
| Molar Volume | 142.2±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: | 227.8±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 46.4±3.0 kJ/mol |
| Flash Point: | 60.0±0.0 °C |
| Index of Refraction: | 1.536 |
| Molar Refractivity: | 44.3±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.92 |
| ACD/LogD (pH 5.5): | 0.83 |
| ACD/BCF (pH 5.5): | 1.58 |
| ACD/KOC (pH 5.5): | 27.68 |
| ACD/LogD (pH 7.4): | 1.65 |
| ACD/BCF (pH 7.4): | 10.34 |
| ACD/KOC (pH 7.4): | 181.18 |
| Polar Surface Area: | 12 Å2 |
| Polarizability: | 17.6±0.5 10-24cm3 |
| Surface Tension: | 42.0±3.0 dyne/cm |
| Molar Volume: | 142.2±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) = 1.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 222.32 (Adapted Stein & Brown method) Melting Pt (deg C): 29.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0986 (Modified Grain method) BP (exp database): 105-106 @ 12 mm Hg deg C Subcooled liquid VP: 0.109 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): 5.311e+004 log Kow used: 1.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2503e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.30E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.743E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.35 (KowWin est) Log Kaw used: -4.589 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.939 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1220 Biowin2 (Non-Linear Model) : 0.0080 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5971 (weeks-months) Biowin4 (Primary Survey Model) : 3.3289 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3172 Biowin6 (MITI Non-Linear Model): 0.2386 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4096 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): 14.5 Pa (0.109 mm Hg) Log Koa (Koawin est ): 5.939 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.06E-007 Octanol/air (Koa) model: 2.13E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.46E-006 Mackay model : 1.65E-005 Octanol/air (Koa) model: 1.71E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 195.3338 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.657 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): 1.2E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 78.19 Log Koc: 1.893 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 = 0.336 (BCF = 2.166) log Kow used: 1.35 (estimated) Volatilization from Water: Henry LC: 6.3E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1152 hours (47.99 days) Half-Life from Model Lake : 1.267E+004 hours (527.8 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0798 0.971 1000 Water 44.6 900 1000 Soil 55.2 1.8e+003 1000 Sediment 0.105 8.1e+003 0 Persistence Time: 633 hr
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