Comins’ Reagent C7H3ClF6N2O4S2 structure – Flashcards
Flashcard maker : Rosa Sloan
Contents
| Molecular Formula | C7H3ClF6N2O4S2 |
| Average mass | 392.683 Da |
| Density | 1.9±0.1 g/cm3 |
| Boiling Point | 358.3±52.0 °C at 760 mmHg |
| Flash Point | 170.5±30.7 °C |
| Molar Refractivity | 60.9±0.4 cm3 |
| Polarizability | 24.1±0.5 10-24cm3 |
| Surface Tension | 50.5±3.0 dyne/cm |
| Molar Volume | 207.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.9±0.1 g/cm3 |
| Boiling Point: | 358.3±52.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 60.4±3.0 kJ/mol |
| Flash Point: | 170.5±30.7 °C |
| Index of Refraction: | 1.499 |
| Molar Refractivity: | 60.9±0.4 cm3 |
| #H bond acceptors: | 6 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.68 |
| ACD/LogD (pH 5.5): | 3.76 |
| ACD/BCF (pH 5.5): | 424.42 |
| ACD/KOC (pH 5.5): | 2645.93 |
| ACD/LogD (pH 7.4): | 3.76 |
| ACD/BCF (pH 7.4): | 424.42 |
| ACD/KOC (pH 7.4): | 2645.93 |
| Polar Surface Area: | 101 Å2 |
| Polarizability: | 24.1±0.5 10-24cm3 |
| Surface Tension: | 50.5±3.0 dyne/cm |
| Molar Volume: | 207.4±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) = 3.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.15 (Adapted Stein & Brown method) Melting Pt (deg C): 162.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.69E-007 (Modified Grain method) Subcooled liquid VP: 1.22E-005 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): 1.698 log Kow used: 3.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1599e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.01E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.427E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.87 (KowWin est) Log Kaw used: -4.785 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.655 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8172 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.8847 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5483 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3545 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7886 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): 0.00163 Pa (1.22E-005 mm Hg) Log Koa (Koawin est ): 8.655 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00184 Octanol/air (Koa) model: 0.000111 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0625 Mackay model : 0.129 Octanol/air (Koa) model: 0.0088 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.6879 E-12 cm3/molecule-sec Half-Life = 15.548 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0955 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1452 Log Koc: 3.162 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 = 2.277 (BCF = 189.1) log Kow used: 3.87 (estimated) Volatilization from Water: Henry LC: 4.01E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2895 hours (120.6 days) Half-Life from Model Lake : 3.175E+004 hours (1323 days) Removal In Wastewater Treatment: Total removal: 24.52 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.22 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.279 373 1000 Water 5.42 4.32e+003 1000 Soil 92.7 8.64e+003 1000 Sediment 1.64 3.89e+004 0 Persistence Time: 5.85e+003 hr
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