2,4,4′-Trichlorobiphenyl C12H7Cl3 structure – Flashcards
Flashcard maker : Will Walter
Contents
| Molecular Formula | C12H7Cl3 |
| Average mass | 257.543 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 330.3±27.0 °C at 760 mmHg |
| Flash Point | 226.4±19.3 °C |
| Molar Refractivity | 65.5±0.3 cm3 |
| Polarizability | 26.0±0.5 10-24cm3 |
| Surface Tension | 43.1±3.0 dyne/cm |
| Molar Volume | 190.6±3.0 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: | 1.4±0.1 g/cm3 |
| Boiling Point: | 330.3±27.0 °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: | 226.4±19.3 °C |
| Index of Refraction: | 1.604 |
| Molar Refractivity: | 65.5±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.61 |
| ACD/LogD (pH 5.5): | 5.56 |
| ACD/BCF (pH 5.5): | 9839.45 |
| ACD/KOC (pH 5.5): | 25104.86 |
| ACD/LogD (pH 7.4): | 5.56 |
| ACD/BCF (pH 7.4): | 9839.45 |
| ACD/KOC (pH 7.4): | 25104.86 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 26.0±0.5 10-24cm3 |
| Surface Tension: | 43.1±3.0 dyne/cm |
| Molar Volume: | 190.6±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) = 5.69 Log Kow (Exper. database match) = 5.62 Exper. Ref: Hansch,C & Leo,A (1985) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 340.70 (Adapted Stein & Brown method) Melting Pt (deg C): 100.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4E-005 (Modified Grain method) VP (exp database): 4.00E-04 mm Hg at 25 deg C Subcooled liquid VP: 0.00225 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.3407 log Kow used: 5.62 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.27 mg/L (25 deg C) Exper. Ref: CHIOU,CT ET AL. (1983) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13991 mg/L Wat Sol (Exper. database match) = 0.27 Exper. Ref: CHIOU,CT ET AL. (1983) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-004 atm-m3/mole Group Method: 2.62E-004 atm-m3/mole Exper Database: 2.00E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.979E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.62 (exp database) Log Kaw used: -2.087 (exp database) Log Koa (KOAWIN v1.10 estimate): 7.707 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0777 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0102 (months ) Biowin4 (Primary Survey Model) : 2.9801 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0220 Biowin6 (MITI Non-Linear Model): 0.0088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0387 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): 0.3 Pa (0.00225 mm Hg) Log Koa (Koawin est ): 7.707 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1E-005 Octanol/air (Koa) model: 1.25E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000361 Mackay model : 0.000799 Octanol/air (Koa) model: 0.000999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.1856 E-12 cm3/molecule-sec Half-Life = 9.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 108.263 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00058 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.711E+004 Log Koc: 4.433 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 = 4.247 (BCF = 1.768e+004) log Kow used: 5.62 (expkow database) Volatilization from Water: Henry LC: 0.0002 atm-m3/mole (Henry experimental database) Half-Life from Model River: 6.336 hours Half-Life from Model Lake : 203.7 hours (8.487 days) Removal In Wastewater Treatment: Total removal: 89.72 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.52 percent Total to Air: 0.45 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.18 233 1000 Water 4.02 1.44e+003 1000 Soil 51.8 2.88e+003 1000 Sediment 43 1.3e+004 0 Persistence Time: 2.71e+003 hr
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