1,6,8,9,10,11,11-Heptachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene C10H5Cl7O structure – Flashcards
Flashcard maker : Jonathan Walsh
Contents
| Molecular Formula | C10H5Cl7O |
| Average mass | 389.317 Da |
| Density | 1.9±0.1 g/cm3 |
| Boiling Point | 425.5±45.0 °C at 760 mmHg |
| Flash Point | 162.2±28.8 °C |
| Molar Refractivity | 75.1±0.4 cm3 |
| Polarizability | 29.8±0.5 10-24cm3 |
| Surface Tension | 59.6±5.0 dyne/cm |
| Molar Volume | 203.0±5.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.9±0.1 g/cm3 |
| Boiling Point: | 425.5±45.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 65.4±3.0 kJ/mol |
| Flash Point: | 162.2±28.8 °C |
| Index of Refraction: | 1.662 |
| Molar Refractivity: | 75.1±0.4 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.47 |
| ACD/LogD (pH 5.5): | 5.29 |
| ACD/BCF (pH 5.5): | 6177.93 |
| ACD/KOC (pH 5.5): | 17991.91 |
| ACD/LogD (pH 7.4): | 5.29 |
| ACD/BCF (pH 7.4): | 6177.93 |
| ACD/KOC (pH 7.4): | 17991.91 |
| Polar Surface Area: | 13 Å2 |
| Polarizability: | 29.8±0.5 10-24cm3 |
| Surface Tension: | 59.6±5.0 dyne/cm |
| Molar Volume: | 203.0±5.0 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) = 4.56 Log Kow (Exper. database match) = 4.98 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 340.81 (Adapted Stein & Brown method) Melting Pt (deg C): 132.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.99E-006 (Modified Grain method) MP (exp database): 160 deg C VP (exp database): 1.95E-05 mm Hg at 30 deg C Subcooled liquid VP: 0.000422 mm Hg (30 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.1991 log Kow used: 4.98 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.2 mg/L (25 deg C) Exper. Ref: BIGGAR,JW & RIGGS,RI (1974) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.084446 mg/L Wat Sol (Exper. database match) = 0.20 Exper. Ref: BIGGAR,JW & RIGGS,RI (1974) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-007 atm-m3/mole Group Method: Incomplete Exper Database: 2.10E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.313E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (exp database) Log Kaw used: -3.066 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.046 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.1167 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.4815 (recalcitrant) Biowin4 (Primary Survey Model) : 2.1117 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1719 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3292 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): 0.0563 Pa (0.000422 mm Hg) Log Koa (Koawin est ): 8.046 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.33E-005 Octanol/air (Koa) model: 2.73E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00192 Mackay model : 0.00425 Octanol/air (Koa) model: 0.00218 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.0592 E-12 cm3/molecule-sec Half-Life = 1.765 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.183 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003579 E-17 cm3/molecule-sec Half-Life = 320.239 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.00308 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5260 Log Koc: 3.721 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 6.855E-005 L/mol-sec Ka Half-Life at pH 7: 3204.069 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.135 (BCF = 1363) log Kow used: 4.98 (expkow database) Volatilization from Water: Henry LC: 2.1E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 57.02 hours (2.376 days) Half-Life from Model Lake : 787.5 hours (32.81 days) Removal In Wastewater Treatment: Total removal: 77.15 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.26 percent Total to Air: 0.21 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.251 42.1 1000 Water 4.1 4.32e+003 1000 Soil 76.6 8.64e+003 1000 Sediment 19.1 3.89e+004 0 Persistence Time: 5.47e+003 hr
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