2-Bromo-1-propene C3H5Br structure – Flashcards
Flashcard maker : Kaitlynn Baldwin
Contents
| Molecular Formula | C3H5Br |
| Average mass | 120.976 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 48.4±0.0 °C at 760 mmHg |
| Flash Point | 4.4±0.0 °C |
| Molar Refractivity | 23.2±0.3 cm3 |
| Polarizability | 9.2±0.5 10-24cm3 |
| Surface Tension | 23.1±3.0 dyne/cm |
| Molar Volume | 86.1±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: | 1.4±0.1 g/cm3 |
| Boiling Point: | 48.4±0.0 °C at 760 mmHg |
| Vapour Pressure: | 324.2±0.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 28.0±3.0 kJ/mol |
| Flash Point: | 4.4±0.0 °C |
| Index of Refraction: | 1.452 |
| Molar Refractivity: | 23.2±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.16 |
| ACD/LogD (pH 5.5): | 2.22 |
| ACD/BCF (pH 5.5): | 28.83 |
| ACD/KOC (pH 5.5): | 386.03 |
| ACD/LogD (pH 7.4): | 2.22 |
| ACD/BCF (pH 7.4): | 28.83 |
| ACD/KOC (pH 7.4): | 386.03 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 9.2±0.5 10-24cm3 |
| Surface Tension: | 23.1±3.0 dyne/cm |
| Molar Volume: | 86.1±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) = 2.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 68.88 (Adapted Stein & Brown method) Melting Pt (deg C): -89.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 325 (Mean VP of Antoine & Grain methods) MP (exp database): -126 deg C BP (exp database): 48.4 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1694 log Kow used: 2.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5591.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.054E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.07 (KowWin est) Log Kaw used: -0.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.173 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6438 Biowin2 (Non-Linear Model) : 0.0410 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9608 (weeks ) Biowin4 (Primary Survey Model) : 3.7086 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4618 Biowin6 (MITI Non-Linear Model): 0.1905 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9685 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): 4.31E+004 Pa (323 mm Hg) Log Koa (Koawin est ): 2.173 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.97E-011 Octanol/air (Koa) model: 3.66E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.52E-009 Mackay model : 5.57E-009 Octanol/air (Koa) model: 2.92E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.5000 E-12 cm3/molecule-sec Half-Life = 0.792 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.508 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.159250 E-17 cm3/molecule-sec Half-Life = 7.196 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 4.04E-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]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.895 (BCF = 7.855) log Kow used: 2.07 (estimated) Volatilization from Water: Henry LC: 0.0193 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.156 hours Half-Life from Model Lake : 104.8 hours (4.368 days) Removal In Wastewater Treatment: Total removal: 88.29 percent Total biodegradation: 0.03 percent Total sludge adsorption: 0.72 percent Total to Air: 87.54 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 18.9 17.1 1000 Water 72.9 360 1000 Soil 7.86 720 1000 Sediment 0.278 3.24e+003 0 Persistence Time: 85 hr
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