difluoroketone CF2O structure – Flashcards
Flashcard maker : Judith Simpson
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Ionization Potent:
- Experimental Vapor Pressure:
- Experimental Flash Point:
- Experimental Freezing Point:
- Experimental Gravity:
- Experimental Solubility:
- Appearance:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
| Molecular Formula | CF2O |
| Average mass | 66.007 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | -83.1±9.0 °C at 760 mmHg |
| Flash Point | -74.0±12.9 °C |
| Molar Refractivity | 7.0±0.3 cm3 |
| Polarizability | 2.8±0.5 10-24cm3 |
| Surface Tension | 10.7±3.0 dyne/cm |
| Molar Volume | 53.1±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | -83.1±9.0 °C at 760 mmHg |
| Vapour Pressure: | 29232.0±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 18.0±3.0 kJ/mol |
| Flash Point: | -74.0±12.9 °C |
| Index of Refraction: | 1.208 |
| Molar Refractivity: | 7.0±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.94 |
| ACD/LogD (pH 5.5): | 0.50 |
| ACD/BCF (pH 5.5): | 1.41 |
| ACD/KOC (pH 5.5): | 44.57 |
| ACD/LogD (pH 7.4): | 0.50 |
| ACD/BCF (pH 7.4): | 1.41 |
| ACD/KOC (pH 7.4): | 44.57 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 2.8±0.5 10-24cm3 |
| Surface Tension: | 10.7±3.0 dyne/cm |
| Molar Volume: | 53.1±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) = -1.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): -3.62 (Adapted Stein & Brown method) Melting Pt (deg C): -118.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E+004 (Mean VP of Antoine & Grain methods) MP (exp database): -111.2 deg C BP (exp database): -84.5 deg C VP (exp database): 4.45E+04 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1e+006 log Kow used: -1.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.4488e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.88E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.601E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.34 (KowWin est) Log Kaw used: 0.300 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): -1.640 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7161 Biowin2 (Non-Linear Model) : 0.8881 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0533 (weeks ) Biowin4 (Primary Survey Model) : 3.7525 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5505 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8361 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): 5.93E+006 Pa (4.45E+004 mm Hg) Log Koa (Koawin est ): -1.640 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.06E-013 Octanol/air (Koa) model: 5.62E-015 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.83E-011 Mackay model : 4.04E-011 Octanol/air (Koa) model: 4.5E-013 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec Half-Life = ------- Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.94E-011 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.211 Log Koc: 0.345 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: -1.34 (estimated) Volatilization from Water: Henry LC: 0.0488 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 0.8388 hours (50.33 min) Half-Life from Model Lake : 77.28 hours (3.22 days) Removal In Wastewater Treatment: Total removal: 94.98 percent Total biodegradation: 0.02 percent Total sludge adsorption: 0.32 percent Total to Air: 94.64 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 56.5 1e+005 1000 Water 42.6 360 1000 Soil 0.81 720 1000 Sediment 0.078 3.24e+003 0 Persistence Time: 145 hr
Click to predict properties on the Chemicalize site
