2-Bromopropane C3H7Br structure – Flashcards
Flashcard maker : Rebecca Mallory
Contents
| Molecular Formula | C3H7Br |
| Average mass | 122.992 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 60.6±8.0 °C at 760 mmHg |
| Flash Point | 19.4±0.0 °C |
| Molar Refractivity | 23.6±0.3 cm3 |
| Polarizability | 9.4±0.5 10-24cm3 |
| Surface Tension | 23.2±3.0 dyne/cm |
| Molar Volume | 91.6±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: | 1.3±0.1 g/cm3 |
| Boiling Point: | 60.6±8.0 °C at 760 mmHg |
| Vapour Pressure: | 205.0±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 28.3±0.0 kJ/mol |
| Flash Point: | 19.4±0.0 °C |
| Index of Refraction: | 1.429 |
| Molar Refractivity: | 23.6±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.03 |
| ACD/LogD (pH 5.5): | 2.02 |
| ACD/BCF (pH 5.5): | 20.12 |
| ACD/KOC (pH 5.5): | 298.41 |
| ACD/LogD (pH 7.4): | 2.02 |
| ACD/BCF (pH 7.4): | 20.12 |
| ACD/KOC (pH 7.4): | 298.41 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 9.4±0.5 10-24cm3 |
| Surface Tension: | 23.2±3.0 dyne/cm |
| Molar Volume: | 91.6±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) = 2.08 Log Kow (Exper. database match) = 2.14 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 62.43 (Adapted Stein & Brown method) Melting Pt (deg C): -91.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 214 (Mean VP of Antoine & Grain methods) MP (exp database): -89 deg C BP (exp database): 59.5 deg C VP (exp database): 2.16E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1455 log Kow used: 2.14 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 3180 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3973.8 mg/L Wat Sol (Exper. database match) = 3180.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-002 atm-m3/mole Group Method: 1.12E-002 atm-m3/mole Exper Database: 1.10E-02 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.380E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (exp database) Log Kaw used: -0.347 (exp database) Log Koa (KOAWIN v1.10 estimate): 2.487 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6428 Biowin2 (Non-Linear Model) : 0.0399 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9563 (weeks ) Biowin4 (Primary Survey Model) : 3.7057 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3931 Biowin6 (MITI Non-Linear Model): 0.1622 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8702 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): 2.88E+004 Pa (216 mm Hg) Log Koa (Koawin est ): 2.487 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04E-010 Octanol/air (Koa) model: 7.53E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.76E-009 Mackay model : 8.33E-009 Octanol/air (Koa) model: 6.03E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.6683 E-12 cm3/molecule-sec Half-Life = 16.004 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.05E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 35.04 Log Koc: 1.545 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.418E-007 L/mol-sec Kb Half-Life at pH 8: 1.549E+005 years Kb Half-Life at pH 7: 1.549E+006 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.948 (BCF = 8.867) log Kow used: 2.14 (expkow database) Volatilization from Water: Henry LC: 0.011 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.191 hours Half-Life from Model Lake : 106 hours (4.416 days) Removal In Wastewater Treatment: Total removal: 81.24 percent Total biodegradation: 0.03 percent Total sludge adsorption: 0.90 percent Total to Air: 80.31 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 46.4 292 1000 Water 44.6 360 1000 Soil 8.9 720 1000 Sediment 0.185 3.24e+003 0 Persistence Time: 140 hr
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