1,1,2-Tribromoethene C2HBr3 structure – Flashcards
Flashcard maker : Ray Collins
| Molecular Formula | C2HBr3 |
| Average mass | 264.741 Da |
| Density | 2.8±0.1 g/cm3 |
| Boiling Point | 164.7±20.0 °C at 760 mmHg |
| Flash Point | 56.0±16.5 °C |
| Molar Refractivity | 34.4±0.3 cm3 |
| Polarizability | 13.6±0.5 10-24cm3 |
| Surface Tension | 50.2±3.0 dyne/cm |
| Molar Volume | 94.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 2.8±0.1 g/cm3 |
| Boiling Point: | 164.7±20.0 °C at 760 mmHg |
| Vapour Pressure: | 2.6±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 38.5±3.0 kJ/mol |
| Flash Point: | 56.0±16.5 °C |
| Index of Refraction: | 1.649 |
| Molar Refractivity: | 34.4±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.75 |
| ACD/LogD (pH 5.5): | 2.96 |
| ACD/BCF (pH 5.5): | 105.09 |
| ACD/KOC (pH 5.5): | 974.22 |
| ACD/LogD (pH 7.4): | 2.96 |
| ACD/BCF (pH 7.4): | 105.09 |
| ACD/KOC (pH 7.4): | 974.22 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 13.6±0.5 10-24cm3 |
| Surface Tension: | 50.2±3.0 dyne/cm |
| Molar Volume: | 94.5±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) = 2.18 Log Kow (Exper. database match) = 3.20 Exper. Ref: Canton,JH & Wegman,RCC (1983) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 200.99 (Adapted Stein & Brown method) Melting Pt (deg C): 1.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.75 (Mean VP of Antoine & Grain methods) BP (exp database): 164 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 36.2 log Kow used: 3.20 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4829 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 : 4.89E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.646E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (exp database) Log Kaw used: -1.699 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.899 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4830 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7010 (weeks-months) Biowin4 (Primary Survey Model) : 3.5719 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2210 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.8398 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): 335 Pa (2.51 mm Hg) Log Koa (Koawin est ): 4.899 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.96E-009 Octanol/air (Koa) model: 1.95E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.24E-007 Mackay model : 7.17E-007 Octanol/air (Koa) model: 1.56E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.5274 E-12 cm3/molecule-sec Half-Life = 7.003 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 84.035 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.000480 E-17 cm3/molecule-sec Half-Life = 2386.503 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 5.2E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 67.7 Log Koc: 1.831 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 = 1.764 (BCF = 58.08) log Kow used: 3.20 (expkow database) Volatilization from Water: Henry LC: 0.000489 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.608 hours Half-Life from Model Lake : 175.8 hours (7.325 days) Removal In Wastewater Treatment: Total removal: 23.73 percent Total biodegradation: 0.12 percent Total sludge adsorption: 6.96 percent Total to Air: 16.65 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.24 168 1000 Water 13.1 900 1000 Soil 81.2 1.8e+003 1000 Sediment 0.47 8.1e+003 0 Persistence Time: 778 hr
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