Dibromo(dichloro)methane CBr2Cl2 structure – Flashcards
Flashcard maker : Paulina Ratliff
| Molecular Formula | CBr2Cl2 |
| Average mass | 242.725 Da |
| Density | 2.6±0.1 g/cm3 |
| Boiling Point | 130.2±8.0 °C at 760 mmHg |
| Flash Point | 36.2±8.5 °C |
| Molar Refractivity | 31.8±0.3 cm3 |
| Polarizability | 12.6±0.5 10-24cm3 |
| Surface Tension | 48.1±3.0 dyne/cm |
| Molar Volume | 94.2±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: | 2.6±0.1 g/cm3 |
| Boiling Point: | 130.2±8.0 °C at 760 mmHg |
| Vapour Pressure: | 12.0±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 35.3±3.0 kJ/mol |
| Flash Point: | 36.2±8.5 °C |
| Index of Refraction: | 1.590 |
| Molar Refractivity: | 31.8±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.39 |
| ACD/LogD (pH 5.5): | 3.04 |
| ACD/BCF (pH 5.5): | 120.82 |
| ACD/KOC (pH 5.5): | 1076.47 |
| ACD/LogD (pH 7.4): | 3.04 |
| ACD/BCF (pH 7.4): | 120.82 |
| ACD/KOC (pH 7.4): | 1076.47 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 12.6±0.5 10-24cm3 |
| Surface Tension: | 48.1±3.0 dyne/cm |
| Molar Volume: | 94.2±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) = 2.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 157.28 (Adapted Stein & Brown method) Melting Pt (deg C): -6.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.77 (Modified Grain method) MP (exp database): 38 deg C BP (exp database): 150.2 deg C Subcooled liquid VP: 3.63 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): 149.8 log Kow used: 2.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 742.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.906E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.62 (KowWin est) Log Kaw used: -2.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.926 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1329 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1622 (months ) Biowin4 (Primary Survey Model) : 3.2136 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2533 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1907 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): 484 Pa (3.63 mm Hg) Log Koa (Koawin est ): 4.926 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.2E-009 Octanol/air (Koa) model: 2.07E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.24E-007 Mackay model : 4.96E-007 Octanol/air (Koa) model: 1.66E-006 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): 3.6E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 48.64 Log Koc: 1.687 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 = 1.318 (BCF = 20.81) log Kow used: 2.62 (estimated) Volatilization from Water: Henry LC: 0.000121 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.128 hours Half-Life from Model Lake : 230.2 hours (9.592 days) Removal In Wastewater Treatment: Total removal: 9.02 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.25 percent Total to Air: 5.67 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.39 1e+005 1000 Water 16.8 1.44e+003 1000 Soil 77.7 2.88e+003 1000 Sediment 0.182 1.3e+004 0 Persistence Time: 1.03e+003 hr
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