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2-(Bromomethyl)-4-nitrophenolate
BrCc1cc(ccc1[O-])[N+]([O-])=O
InChI=1S/C7H6BrNO3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H,4H2/p-1
KFDPCYZHENQOBV-UHFFFAOYSA-M
CSID:5360560, http://www.chemspider.com/Chemical-Structure.5360560.html (accessed 06:24, Jun 1, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 325.00 (Adapted Stein & Brown method) Melting Pt (deg C): 119.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-005 (Modified Grain method) Subcooled liquid VP: 0.000153 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): 459.2 log Kow used: 2.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2227.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.177E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.80 (KowWin est) Log Kaw used: -7.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.740 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4017 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6021 (weeks-months) Biowin4 (Primary Survey Model) : 3.4797 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0358 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7682 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): 0.0204 Pa (0.000153 mm Hg) Log Koa (Koawin est ): 10.740 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000147 Octanol/air (Koa) model: 0.0135 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00528 Mackay model : 0.0116 Octanol/air (Koa) model: 0.519 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.1057 E-12 cm3/molecule-sec Half-Life = 3.444 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 41.327 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00846 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 987.3 Log Koc: 2.994 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 = 1.455 (BCF = 28.53) log Kow used: 2.80 (estimated) Volatilization from Water: Henry LC: 2.81E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.174E+006 hours (1.322E+005 days) Half-Life from Model Lake : 3.462E+007 hours (1.443E+006 days) Removal In Wastewater Treatment: Total removal: 4.31 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.20 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00221 82.7 1000 Water 13.8 900 1000 Soil 86 1.8e+003 1000 Sediment 0.204 8.1e+003 0 Persistence Time: 1.74e+003 hr
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