1,3-Dibromopropane C3H6Br2 structure – Flashcards
Flashcard maker : Marie Florence
Contents
| Molecular Formula | C3H6Br2 |
| Average mass | 201.888 Da |
| Density | 1.9±0.1 g/cm3 |
| Boiling Point | 167.0±0.0 °C at 760 mmHg |
| Flash Point | 54.4±0.0 °C |
| Molar Refractivity | 31.4±0.3 cm3 |
| Polarizability | 12.5±0.5 10-24cm3 |
| Surface Tension | 36.0±3.0 dyne/cm |
| Molar Volume | 104.4±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: | 1.9±0.1 g/cm3 |
| Boiling Point: | 167.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 2.3±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 38.7±3.0 kJ/mol |
| Flash Point: | 54.4±0.0 °C |
| Index of Refraction: | 1.514 |
| Molar Refractivity: | 31.4±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.56 |
| ACD/LogD (pH 5.5): | 2.46 |
| ACD/BCF (pH 5.5): | 43.68 |
| ACD/KOC (pH 5.5): | 519.68 |
| ACD/LogD (pH 7.4): | 2.46 |
| ACD/BCF (pH 7.4): | 43.68 |
| ACD/KOC (pH 7.4): | 519.68 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 12.5±0.5 10-24cm3 |
| Surface Tension: | 36.0±3.0 dyne/cm |
| Molar Volume: | 104.4±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) = 2.50 Log Kow (Exper. database match) = 2.37 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 153.40 (Adapted Stein & Brown method) Melting Pt (deg C): -27.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37 (Mean VP of Antoine & Grain methods) MP (exp database): -34.2 deg C BP (exp database): 167.3 deg C VP (exp database): 1.36E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 404.9 log Kow used: 2.37 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1700 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 639.17 mg/L Wat Sol (Exper. database match) = 1700.00 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 : 1.72E-003 atm-m3/mole Group Method: 2.18E-004 atm-m3/mole Exper Database: 8.88E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.555E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.37 (exp database) Log Kaw used: -1.440 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.810 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5591 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8109 (weeks ) Biowin4 (Primary Survey Model) : 3.6272 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4533 Biowin6 (MITI Non-Linear Model): 0.0420 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.6322 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): 181 Pa (1.36 mm Hg) Log Koa (Koawin est ): 3.810 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E-008 Octanol/air (Koa) model: 1.58E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.98E-007 Mackay model : 1.32E-006 Octanol/air (Koa) model: 1.27E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.8410 E-12 cm3/molecule-sec Half-Life = 12.719 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.61E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 80.77 Log Koc: 1.907 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.229E-007 L/mol-sec Kb Half-Life at pH 8: 5.193E+004 years Kb Half-Life at pH 7: 5.193E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.125 (BCF = 13.33) log Kow used: 2.37 (expkow database) Volatilization from Water: Henry LC: 0.000888 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.387 hours Half-Life from Model Lake : 145.2 hours (6.049 days) Removal In Wastewater Treatment: Total removal: 29.11 percent Total biodegradation: 0.08 percent Total sludge adsorption: 2.16 percent Total to Air: 26.87 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 20.5 305 1000 Water 27.5 360 1000 Soil 51.9 720 1000 Sediment 0.157 3.24e+003 0 Persistence Time: 262 hr
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