Dibromoacetonitrile C2HBr2N structure – Flashcards
Flashcard maker : Isabel Padilla
Contents
| Molecular Formula | C2HBr2N |
| Average mass | 198.844 Da |
| Density | 2.4±0.1 g/cm3 |
| Boiling Point | 163.1±0.0 °C at 760 mmHg |
| Flash Point | 31.9±21.8 °C |
| Molar Refractivity | 26.7±0.3 cm3 |
| Polarizability | 10.6±0.5 10-24cm3 |
| Surface Tension | 54.3±3.0 dyne/cm |
| Molar Volume | 81.7±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: | 2.4±0.1 g/cm3 |
| Boiling Point: | 163.1±0.0 °C at 760 mmHg |
| Vapour Pressure: | 2.1±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 40.0±3.0 kJ/mol |
| Flash Point: | 31.9±21.8 °C |
| Index of Refraction: | 1.566 |
| Molar Refractivity: | 26.7±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.30 |
| ACD/LogD (pH 5.5): | 1.74 |
| ACD/BCF (pH 5.5): | 12.27 |
| ACD/KOC (pH 5.5): | 209.36 |
| ACD/LogD (pH 7.4): | 1.74 |
| ACD/BCF (pH 7.4): | 12.27 |
| ACD/KOC (pH 7.4): | 209.36 |
| Polar Surface Area: | 24 Å2 |
| Polarizability: | 10.6±0.5 10-24cm3 |
| Surface Tension: | 54.3±3.0 dyne/cm |
| Molar Volume: | 81.7±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) = 0.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 203.61 (Adapted Stein & Brown method) Melting Pt (deg C): 6.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.301 (Mean VP of Antoine & Grain methods) BP (exp database): 67-69 @ 24 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9600 log Kow used: 0.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48742 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.06E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.203E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.47 (KowWin est) Log Kaw used: -4.780 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.250 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8675 Biowin2 (Non-Linear Model) : 0.0170 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7353 (weeks-months) Biowin4 (Primary Survey Model) : 3.5664 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3351 Biowin6 (MITI Non-Linear Model): 0.0149 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3884 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): 36.8 Pa (0.276 mm Hg) Log Koa (Koawin est ): 5.250 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.15E-008 Octanol/air (Koa) model: 4.37E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.94E-006 Mackay model : 6.52E-006 Octanol/air (Koa) model: 3.49E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0289 E-12 cm3/molecule-sec Half-Life = 370.126 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.73E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.83 Log Koc: 1.108 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 = 0.500 (BCF = 3.162) log Kow used: 0.47 (estimated) Volatilization from Water: Henry LC: 4.06E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2035 hours (84.79 days) Half-Life from Model Lake : 2.232E+004 hours (929.9 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.03 8.88e+003 1000 Water 48 900 1000 Soil 48.8 1.8e+003 1000 Sediment 0.0949 8.1e+003 0 Persistence Time: 744 hr
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