Enflurane C3H2ClF5O structure – Flashcards
Flashcard maker : Jaxon Wilson
Contents
- Experimental Boiling Point:
- Experimental Optical Rotation:
- Experimental Vapor Pressure:
- Experimental Flash Point:
- Experimental Gravity:
- Experimental Refraction Index:
- Experimental Solubility:
- Appearance:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Retention Index (Kovats):
- Retention Index (Normal Alkane):
| Molecular Formula | C3H2ClF5O |
| Average mass | 184.492 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 59.9±35.0 °C at 760 mmHg |
| Flash Point | -10.0±25.9 °C |
| Molar Refractivity | 23.2±0.3 cm3 |
| Polarizability | 9.2±0.5 10-24cm3 |
| Surface Tension | 15.8±3.0 dyne/cm |
| Molar Volume | 123.8±3.0 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: | 1.5±0.1 g/cm3 |
| Boiling Point: | 59.9±35.0 °C at 760 mmHg |
| Vapour Pressure: | 210.5±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 29.0±3.0 kJ/mol |
| Flash Point: | -10.0±25.9 °C |
| Index of Refraction: | 1.301 |
| Molar Refractivity: | 23.2±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.10 |
| ACD/LogD (pH 5.5): | 1.94 |
| ACD/BCF (pH 5.5): | 17.46 |
| ACD/KOC (pH 5.5): | 269.56 |
| ACD/LogD (pH 7.4): | 1.94 |
| ACD/BCF (pH 7.4): | 17.46 |
| ACD/KOC (pH 7.4): | 269.56 |
| Polar Surface Area: | 9 Å2 |
| Polarizability: | 9.2±0.5 10-24cm3 |
| Surface Tension: | 15.8±3.0 dyne/cm |
| Molar Volume: | 123.8±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) = 2.06 Log Kow (Exper. database match) = 2.10 Exper. Ref: Hansch,C & Leo,A (1985) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 31.74 (Adapted Stein & Brown method) Melting Pt (deg C): -108.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 227 (Mean VP of Antoine & Grain methods) BP (exp database): 56.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 842.3 log Kow used: 2.10 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 5620 mg/L (37 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4017.1 mg/L Wat Sol (Exper. database match) = 5620.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.542E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.10 (exp database) Log Kaw used: -0.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.388 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0170 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3975 (weeks-months) Biowin4 (Primary Survey Model) : 3.3178 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2190 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1018 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): 2.99E+004 Pa (224 mm Hg) Log Koa (Koawin est ): 2.388 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1E-010 Octanol/air (Koa) model: 6E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.63E-009 Mackay model : 8.04E-009 Octanol/air (Koa) model: 4.8E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0047 E-12 cm3/molecule-sec Half-Life = 2287.564 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.83E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 47.58 Log Koc: 1.677 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 = 0.917 (BCF = 8.26) log Kow used: 2.10 (expkow database) Volatilization from Water: Henry LC: 0.0126 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.449 hours Half-Life from Model Lake : 129.7 hours (5.404 days) Removal In Wastewater Treatment: Total removal: 83.19 percent Total biodegradation: 0.03 percent Total sludge adsorption: 0.83 percent Total to Air: 82.32 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 48.5 2.16e+004 1000 Water 45.3 900 1000 Soil 5.99 1.8e+003 1000 Sediment 0.198 8.1e+003 0 Persistence Time: 176 hr
Click to predict properties on the Chemicalize site
