1,4-bis(Trichloromethyl)benzene C8H4Cl6 structure – Flashcards
Flashcard maker : Rae Jordan
Contents
| Molecular Formula | C8H4Cl6 |
| Average mass | 312.835 Da |
| Density | 1.6±0.1 g/cm3 |
| Boiling Point | 329.7±37.0 °C at 760 mmHg |
| Flash Point | 153.0±23.9 °C |
| Molar Refractivity | 64.3±0.3 cm3 |
| Polarizability | 25.5±0.5 10-24cm3 |
| Surface Tension | 44.2±3.0 dyne/cm |
| Molar Volume | 192.1±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.6±0.1 g/cm3 |
| Boiling Point: | 329.7±37.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 55.0±3.0 kJ/mol |
| Flash Point: | 153.0±23.9 °C |
| Index of Refraction: | 1.584 |
| Molar Refractivity: | 64.3±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.47 |
| ACD/LogD (pH 5.5): | 4.76 |
| ACD/BCF (pH 5.5): | 2426.99 |
| ACD/KOC (pH 5.5): | 9217.81 |
| ACD/LogD (pH 7.4): | 4.76 |
| ACD/BCF (pH 7.4): | 2426.99 |
| ACD/KOC (pH 7.4): | 9217.81 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 25.5±0.5 10-24cm3 |
| Surface Tension: | 44.2±3.0 dyne/cm |
| Molar Volume: | 192.1±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) = 5.80 Log Kow (Exper. database match) = 4.62 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 289.37 (Adapted Stein & Brown method) Melting Pt (deg C): 80.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000513 (Modified Grain method) MP (exp database): 109 deg C Subcooled liquid VP: 0.00343 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): 1.171 log Kow used: 4.62 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.31239 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.803E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (exp database) Log Kaw used: -3.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.912 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4376 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0445 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4858 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0439 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3020 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): 0.457 Pa (0.00343 mm Hg) Log Koa (Koawin est ): 7.912 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.56E-006 Octanol/air (Koa) model: 2E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000237 Mackay model : 0.000525 Octanol/air (Koa) model: 0.0016 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0481 E-12 cm3/molecule-sec Half-Life = 222.444 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000381 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8426 Log Koc: 3.926 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 = 2.857 (BCF = 720.1) log Kow used: 4.62 (expkow database) Volatilization from Water: Henry LC: 1.25E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 84.65 hours (3.527 days) Half-Life from Model Lake : 1072 hours (44.66 days) Removal In Wastewater Treatment: Total removal: 62.30 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.50 percent Total to Air: 0.24 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.67 5.34e+003 1000 Water 5.18 4.32e+003 1000 Soil 83.6 8.64e+003 1000 Sediment 10.5 3.89e+004 0 Persistence Time: 5.02e+003 hr
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