HEXACHLOROBUTADIENE C4Cl6 structure – Flashcards
Flashcard maker : James Storer
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Vapor Pressure:
- Experimental Flash Point:
- Experimental Freezing Point:
- Experimental Gravity:
- Experimental Refraction Index:
- Experimental Solubility:
- Appearance:
- Stability:
- Toxicity:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Retention Index (Kovats):
- Retention Index (Lee):
- Retention Index (Normal Alkane):
- Retention Index (Linear):
| Molecular Formula | C4Cl6 |
| Average mass | 260.761 Da |
| Density | 1.7±0.1 g/cm3 |
| Boiling Point | 230.5±35.0 °C at 760 mmHg |
| Flash Point | 92.2±23.3 °C |
| Molar Refractivity | 49.2±0.3 cm3 |
| Polarizability | 19.5±0.5 10-24cm3 |
| Surface Tension | 42.4±3.0 dyne/cm |
| Molar Volume | 149.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.7±0.1 g/cm3 |
| Boiling Point: | 230.5±35.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 44.8±3.0 kJ/mol |
| Flash Point: | 92.2±23.3 °C |
| Index of Refraction: | 1.573 |
| Molar Refractivity: | 49.2±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.98 |
| ACD/LogD (pH 5.5): | 4.57 |
| ACD/BCF (pH 5.5): | 1738.04 |
| ACD/KOC (pH 5.5): | 7258.25 |
| ACD/LogD (pH 7.4): | 4.57 |
| ACD/BCF (pH 7.4): | 1738.04 |
| ACD/KOC (pH 7.4): | 7258.25 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 19.5±0.5 10-24cm3 |
| Surface Tension: | 42.4±3.0 dyne/cm |
| Molar Volume: | 149.3±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) = 4.72 Log Kow (Exper. database match) = 4.78 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 215.84 (Adapted Stein & Brown method) Melting Pt (deg C): -6.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.252 (Mean VP of Antoine & Grain methods) MP (exp database): -21 deg C BP (exp database): 215 deg C VP (exp database): 2.20E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.705 log Kow used: 4.78 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 3.2 mg/L (25 deg C) Exper. Ref: BANERJEE,S ET AL. (1980) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8628 mg/L Wat Sol (Exper. database match) = 3.20 Exper. Ref: BANERJEE,S ET AL. (1980) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-002 atm-m3/mole Group Method: Incomplete Exper Database: 1.03E-02 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.071E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (exp database) Log Kaw used: -0.376 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.156 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0449 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5838 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8679 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0571 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7481 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): 29.3 Pa (0.22 mm Hg) Log Koa (Koawin est ): 5.156 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.02E-007 Octanol/air (Koa) model: 3.52E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.69E-006 Mackay model : 8.18E-006 Octanol/air (Koa) model: 2.81E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0300 E-12 cm3/molecule-sec Half-Life = 356.317 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: OVERALL Ozone Rate Constant = 0.000007 E-17 cm3/molecule-sec Half-Life =165456.078 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 5.94E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 993.5 Log Koc: 2.997 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 = 2.981 (BCF = 956.3) log Kow used: 4.78 (expkow database) Volatilization from Water: Henry LC: 0.0103 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.74 hours Half-Life from Model Lake : 154.4 hours (6.432 days) Removal In Wastewater Treatment: Total removal: 88.93 percent Total biodegradation: 0.31 percent Total sludge adsorption: 51.88 percent Total to Air: 36.74 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.65 8.53e+003 1000 Water 3.5 4.32e+003 1000 Soil 83.5 8.64e+003 1000 Sediment 10.3 3.89e+004 0 Persistence Time: 2.64e+003 hr
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