Cyclohexanone oxime C6H11NO structure – Flashcards
Flashcard maker : Ruth Blanco
Contents
| Molecular Formula | C6H11NO |
| Average mass | 113.158 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 208.0±0.0 °C at 760 mmHg |
| Flash Point | 112.4±8.0 °C |
| Molar Refractivity | 31.5±0.5 cm3 |
| Polarizability | 12.5±0.5 10-24cm3 |
| Surface Tension | 39.7±7.0 dyne/cm |
| Molar Volume | 102.2±7.0 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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 208.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 49.0±6.0 kJ/mol |
| Flash Point: | 112.4±8.0 °C |
| Index of Refraction: | 1.529 |
| Molar Refractivity: | 31.5±0.5 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.12 |
| ACD/LogD (pH 5.5): | 1.00 |
| ACD/BCF (pH 5.5): | 3.39 |
| ACD/KOC (pH 5.5): | 83.46 |
| ACD/LogD (pH 7.4): | 1.00 |
| ACD/BCF (pH 7.4): | 3.39 |
| ACD/KOC (pH 7.4): | 83.46 |
| Polar Surface Area: | 33 Å2 |
| Polarizability: | 12.5±0.5 10-24cm3 |
| Surface Tension: | 39.7±7.0 dyne/cm |
| Molar Volume: | 102.2±7.0 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) = 0.91 Log Kow (Exper. database match) = 0.84 Exper. Ref: TSCATS Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 215.19 (Adapted Stein & Brown method) Melting Pt (deg C): -9.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0109 (Modified Grain method) MP (exp database): 90 deg C BP (exp database): 206 deg C VP (exp database): 2.80E-02 mm Hg at 25 deg C Subcooled liquid VP: 0.123 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.035e+004 log Kow used: 0.84 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.8e+004 mg/L (25 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 875.56 mg/L Wat Sol (Exper. database match) = 18000.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.05E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.975E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.84 (exp database) Log Kaw used: -3.483 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.323 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6937 Biowin2 (Non-Linear Model) : 0.8025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9491 (weeks ) Biowin4 (Primary Survey Model) : 3.6845 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4741 Biowin6 (MITI Non-Linear Model): 0.6086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2360 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): 16.4 Pa (0.123 mm Hg) Log Koa (Koawin est ): 4.323 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.83E-007 Octanol/air (Koa) model: 5.16E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.61E-006 Mackay model : 1.46E-005 Octanol/air (Koa) model: 4.13E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.0652 E-12 cm3/molecule-sec Half-Life = 1.514 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.167 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.06E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 517.8 Log Koc: 2.714 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: 0.84 (expkow database) Volatilization from Water: Henry LC: 8.05E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 78.45 hours (3.269 days) Half-Life from Model Lake : 945.1 hours (39.38 days) Removal In Wastewater Treatment: Total removal: 2.32 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.45 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.71 36.3 1000 Water 44.2 360 1000 Soil 52 720 1000 Sediment 0.0862 3.24e+003 0 Persistence Time: 348 hr
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