1-Bromo-2-nitrobenzene C6H4BrNO2 structure – Flashcards
Flashcard maker : Lewis Gardner
Contents
| Molecular Formula | C6H4BrNO2 |
| Average mass | 202.005 Da |
| Density | 1.7±0.1 g/cm3 |
| Boiling Point | 261.0±0.0 °C at 760 mmHg |
| Flash Point | 87.8±19.8 °C |
| Molar Refractivity | 40.5±0.3 cm3 |
| Polarizability | 16.1±0.5 10-24cm3 |
| Surface Tension | 50.6±3.0 dyne/cm |
| Molar Volume | 117.5±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: | 1.7±0.1 g/cm3 |
| Boiling Point: | 261.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 47.9±3.0 kJ/mol |
| Flash Point: | 87.8±19.8 °C |
| Index of Refraction: | 1.606 |
| Molar Refractivity: | 40.5±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.52 |
| ACD/LogD (pH 5.5): | 2.59 |
| ACD/BCF (pH 5.5): | 54.71 |
| ACD/KOC (pH 5.5): | 610.57 |
| ACD/LogD (pH 7.4): | 2.59 |
| ACD/BCF (pH 7.4): | 54.71 |
| ACD/KOC (pH 7.4): | 610.57 |
| Polar Surface Area: | 46 Å2 |
| Polarizability: | 16.1±0.5 10-24cm3 |
| Surface Tension: | 50.6±3.0 dyne/cm |
| Molar Volume: | 117.5±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) = 2.70 Log Kow (Exper. database match) = 2.52 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 255.42 (Adapted Stein & Brown method) Melting Pt (deg C): 58.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0121 (Modified Grain method) MP (exp database): 43 deg C BP (exp database): 258 deg C Subcooled liquid VP: 0.0176 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): 122.7 log Kow used: 2.52 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 236.36 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.47E-006 atm-m3/mole Group Method: 1.86E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.621E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (exp database) Log Kaw used: -3.461 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.981 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2360 Biowin2 (Non-Linear Model) : 0.0172 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4472 (weeks-months) Biowin4 (Primary Survey Model) : 3.2944 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1232 Biowin6 (MITI Non-Linear Model): 0.0235 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2403 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): 2.35 Pa (0.0176 mm Hg) Log Koa (Koawin est ): 5.981 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.28E-006 Octanol/air (Koa) model: 2.35E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.62E-005 Mackay model : 0.000102 Octanol/air (Koa) model: 1.88E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.1534 E-12 cm3/molecule-sec Half-Life = 69.724 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.42E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 315.5 Log Koc: 2.499 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 = 1.240 (BCF = 17.39) log Kow used: 2.52 (expkow database) Volatilization from Water: Henry LC: 1.86E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 46.19 hours (1.925 days) Half-Life from Model Lake : 623.1 hours (25.96 days) Removal In Wastewater Treatment: Total removal: 4.14 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.03 percent Total to Air: 1.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.83 1.67e+003 1000 Water 22 900 1000 Soil 74 1.8e+003 1000 Sediment 0.187 8.1e+003 0 Persistence Time: 933 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
