2,4-Dinitrobromobenzene C6H3BrN2O4 structure – Flashcards
Flashcard maker : Alden Wolfe
Contents
| Molecular Formula | C6H3BrN2O4 |
| Average mass | 247.003 Da |
| Density | 1.9±0.1 g/cm3 |
| Boiling Point | 288.4±20.0 °C at 760 mmHg |
| Flash Point | 128.2±21.8 °C |
| Molar Refractivity | 47.0±0.3 cm3 |
| Polarizability | 18.6±0.5 10-24cm3 |
| Surface Tension | 66.1±3.0 dyne/cm |
| Molar Volume | 129.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted 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: | 288.4±20.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 50.6±3.0 kJ/mol |
| Flash Point: | 128.2±21.8 °C |
| Index of Refraction: | 1.648 |
| Molar Refractivity: | 47.0±0.3 cm3 |
| #H bond acceptors: | 6 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.02 |
| ACD/LogD (pH 5.5): | 2.16 |
| ACD/BCF (pH 5.5): | 25.66 |
| ACD/KOC (pH 5.5): | 355.11 |
| ACD/LogD (pH 7.4): | 2.16 |
| ACD/BCF (pH 7.4): | 25.66 |
| ACD/KOC (pH 7.4): | 355.11 |
| Polar Surface Area: | 92 Å2 |
| Polarizability: | 18.6±0.5 10-24cm3 |
| Surface Tension: | 66.1±3.0 dyne/cm |
| Molar Volume: | 129.3±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) = 2.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 327.60 (Adapted Stein & Brown method) Melting Pt (deg C): 106.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.06E-005 (Modified Grain method) Subcooled liquid VP: 0.000445 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 70.76 log Kow used: 2.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 116.23 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.34E-008 atm-m3/mole Group Method: 1.54E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.243E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (KowWin est) Log Kaw used: -5.865 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.385 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0905 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1781 (months ) Biowin4 (Primary Survey Model) : 3.1211 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2064 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1217 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): 0.0593 Pa (0.000445 mm Hg) Log Koa (Koawin est ): 8.385 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.06E-005 Octanol/air (Koa) model: 5.96E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00182 Mackay model : 0.00403 Octanol/air (Koa) model: 0.00474 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0192 E-12 cm3/molecule-sec Half-Life = 557.880 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00293 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 363.8 Log Koc: 2.561 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 = 1.239 (BCF = 17.34) log Kow used: 2.52 (estimated) Volatilization from Water: Henry LC: 1.54E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5977 hours (249 days) Half-Life from Model Lake : 6.533E+004 hours (2722 days) Removal In Wastewater Treatment: Total removal: 3.16 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.05 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.644 1.34e+004 1000 Water 16.2 1.44e+003 1000 Soil 83 2.88e+003 1000 Sediment 0.144 1.3e+004 0 Persistence Time: 1.98e+003 hr
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