Triphosgene C3Cl6O3 structure – Flashcards
Flashcard maker : Bernice Cooper
Contents
| Molecular Formula | C3Cl6O3 |
| Average mass | 296.748 Da |
| Density | 1.9±0.1 g/cm3 |
| Boiling Point | 204.5±0.0 °C at 760 mmHg |
| Flash Point | 53.3±26.3 °C |
| Molar Refractivity | 48.5±0.3 cm3 |
| Polarizability | 19.2±0.5 10-24cm3 |
| Surface Tension | 50.5±3.0 dyne/cm |
| Molar Volume | 156.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted 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: | 204.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.3±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 44.1±3.0 kJ/mol |
| Flash Point: | 53.3±26.3 °C |
| Index of Refraction: | 1.533 |
| Molar Refractivity: | 48.5±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.02 |
| ACD/LogD (pH 5.5): | 3.64 |
| ACD/BCF (pH 5.5): | 346.19 |
| ACD/KOC (pH 5.5): | 2286.91 |
| ACD/LogD (pH 7.4): | 3.64 |
| ACD/BCF (pH 7.4): | 346.19 |
| ACD/KOC (pH 7.4): | 2286.91 |
| Polar Surface Area: | 36 Å2 |
| Polarizability: | 19.2±0.5 10-24cm3 |
| Surface Tension: | 50.5±3.0 dyne/cm |
| Molar Volume: | 156.3±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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 253.71 (Adapted Stein & Brown method) Melting Pt (deg C): 17.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0872 (Modified Grain method) MP (exp database): 79 deg C BP (exp database): 203 deg C Subcooled liquid VP: 0.285 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): 39.19 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 183.29 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.688E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -4.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.253 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4299 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0801 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5091 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0289 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0797 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): 38 Pa (0.285 mm Hg) Log Koa (Koawin est ): 7.253 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.89E-008 Octanol/air (Koa) model: 4.4E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.85E-006 Mackay model : 6.32E-006 Octanol/air (Koa) model: 0.000352 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): 4.58E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 136.7 Log Koc: 2.136 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 = 1.567 (BCF = 36.94) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 1.19E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 849.3 hours (35.39 days) Half-Life from Model Lake : 9410 hours (392.1 days) Removal In Wastewater Treatment: Total removal: 5.27 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.732 1e+005 1000 Water 9.99 4.32e+003 1000 Soil 89 8.64e+003 1000 Sediment 0.242 3.89e+004 0 Persistence Time: 3.84e+003 hr
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