Diacetyl monoxime C4H7NO2 structure – Flashcards
Flashcard maker : Linda Lynch
Contents
| Molecular Formula | C4H7NO2 |
| Average mass | 101.104 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 185.5±9.0 °C at 760 mmHg |
| Flash Point | 66.0±18.7 °C |
| Molar Refractivity | 25.4±0.5 cm3 |
| Polarizability | 10.1±0.5 10-24cm3 |
| Surface Tension | 32.8±7.0 dyne/cm |
| Molar Volume | 94.0±7.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- 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: | 185.5±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.3±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 46.5±6.0 kJ/mol |
| Flash Point: | 66.0±18.7 °C |
| Index of Refraction: | 1.452 |
| Molar Refractivity: | 25.4±0.5 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.47 |
| ACD/LogD (pH 5.5): | 0.38 |
| ACD/BCF (pH 5.5): | 1.15 |
| ACD/KOC (pH 5.5): | 38.49 |
| ACD/LogD (pH 7.4): | 0.38 |
| ACD/BCF (pH 7.4): | 1.14 |
| ACD/KOC (pH 7.4): | 38.04 |
| Polar Surface Area: | 50 Å2 |
| Polarizability: | 10.1±0.5 10-24cm3 |
| Surface Tension: | 32.8±7.0 dyne/cm |
| Molar Volume: | 94.0±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) = 1.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 197.93 (Adapted Stein & Brown method) Melting Pt (deg C): -21.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0503 (Modified Grain method) MP (exp database): 76.8 deg C BP (exp database): 185.5 deg C Subcooled liquid VP: 0.156 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): 3764 log Kow used: 1.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 91552 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.89E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.778E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (KowWin est) Log Kaw used: -5.491 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.231 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7062 Biowin2 (Non-Linear Model) : 0.7540 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9533 (weeks ) Biowin4 (Primary Survey Model) : 3.6796 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5299 Biowin6 (MITI Non-Linear Model): 0.6175 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2850 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 20.8 Pa (0.156 mm Hg) Log Koa (Koawin est ): 7.231 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.44E-007 Octanol/air (Koa) model: 4.18E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.21E-006 Mackay model : 1.15E-005 Octanol/air (Koa) model: 0.000334 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.6324 E-12 cm3/molecule-sec Half-Life = 16.913 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.37E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.67 Log Koc: 1.067 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 = 0.643 (BCF = 4.391) log Kow used: 1.74 (estimated) Volatilization from Water: Henry LC: 7.89E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7463 hours (310.9 days) Half-Life from Model Lake : 8.15E+004 hours (3396 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 1.27 406 1000 Water 27.5 360 1000 Soil 71.2 720 1000 Sediment 0.0762 3.24e+003 0 Persistence Time: 611 hr
Click to predict properties on the Chemicalize site
