2,2-Dibromopropane C3H6Br2 structure – Flashcards
Flashcard maker : Tara Rose
Contents
| Molecular Formula | C3H6Br2 |
| Average mass | 201.888 Da |
| Density | 1.9±0.1 g/cm3 |
| Boiling Point | 118.4±8.0 °C at 760 mmHg |
| Flash Point | 1.7±17.7 °C |
| Molar Refractivity | 31.4±0.3 cm3 |
| Polarizability | 12.4±0.5 10-24cm3 |
| Surface Tension | 33.3±3.0 dyne/cm |
| Molar Volume | 104.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.9±0.1 g/cm3 |
| Boiling Point: | 118.4±8.0 °C at 760 mmHg |
| Vapour Pressure: | 19.9±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 34.2±3.0 kJ/mol |
| Flash Point: | 1.7±17.7 °C |
| Index of Refraction: | 1.513 |
| Molar Refractivity: | 31.4±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.24 |
| ACD/LogD (pH 5.5): | 2.47 |
| ACD/BCF (pH 5.5): | 44.61 |
| ACD/KOC (pH 5.5): | 527.59 |
| ACD/LogD (pH 7.4): | 2.47 |
| ACD/BCF (pH 7.4): | 44.61 |
| ACD/KOC (pH 7.4): | 527.59 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 12.4±0.5 10-24cm3 |
| Surface Tension: | 33.3±3.0 dyne/cm |
| Molar Volume: | 104.5±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) = 3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 131.05 (Adapted Stein & Brown method) Melting Pt (deg C): -32.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 23.2 (Mean VP of Antoine & Grain methods) BP (exp database): 115 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 97.27 log Kow used: 3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 527.83 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.336E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (KowWin est) Log Kaw used: -1.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.253 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3752 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5988 (weeks-months) Biowin4 (Primary Survey Model) : 3.4738 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3735 Biowin6 (MITI Non-Linear Model): 0.0184 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0609 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): 2.91E+003 Pa (21.8 mm Hg) Log Koa (Koawin est ): 4.253 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.03E-009 Octanol/air (Koa) model: 4.4E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.73E-008 Mackay model : 8.26E-008 Octanol/air (Koa) model: 3.52E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0680 E-12 cm3/molecule-sec Half-Life = 157.294 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.99E-008 (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]: Total Kb for pH > 8 at 25 deg C : 1.513E-006 L/mol-sec Kb Half-Life at pH 8: 1.452E+004 years Kb Half-Life at pH 7: 1.452E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.683 (BCF = 48.24) log Kow used: 3.10 (estimated) Volatilization from Water: Henry LC: 0.00172 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.934 hours Half-Life from Model Lake : 140.2 hours (5.843 days) Removal In Wastewater Treatment: Total removal: 44.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 5.11 percent Total to Air: 38.97 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 13.8 3.78e+003 1000 Water 17.1 900 1000 Soil 68.6 1.8e+003 1000 Sediment 0.489 8.1e+003 0 Persistence Time: 508 hr
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