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2-Bromo-4-methyl-5-nitrobenzaldehyde
Cc1cc(c(cc1N(=O)=O)C=O)Br
InChI=1S/C8H6BrNO3/c1-5-2-7(9)6(4-11)3-8(5)10(12)13/h2-4H,1H3
OKHCEMLRYRLMEX-UHFFFAOYSA-N
CSID:8833245, http://www.chemspider.com/Chemical-Structure.8833245.html (accessed 00:17, May 21, 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) = 2.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 324.17 (Adapted Stein & Brown method) Melting Pt (deg C): 110.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.68E-005 (Modified Grain method) Subcooled liquid VP: 0.000536 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): 30.52 log Kow used: 2.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 240.14 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-008 atm-m3/mole Group Method: 1.04E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.081E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.97 (KowWin est) Log Kaw used: -6.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.991 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5553 Biowin2 (Non-Linear Model) : 0.9575 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3017 (weeks-months) Biowin4 (Primary Survey Model) : 3.3619 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4346 Biowin6 (MITI Non-Linear Model): 0.1062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1820 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): 0.0715 Pa (0.000536 mm Hg) Log Koa (Koawin est ): 8.991 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.2E-005 Octanol/air (Koa) model: 0.00024 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00151 Mackay model : 0.00335 Octanol/air (Koa) model: 0.0189 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.1459 E-12 cm3/molecule-sec Half-Life = 0.624 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.486 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00243 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 103 Log Koc: 2.013 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 = 1.583 (BCF = 38.3) log Kow used: 2.97 (estimated) Volatilization from Water: Henry LC: 1.04E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8796 hours (366.5 days) Half-Life from Model Lake : 9.609E+004 hours (4004 days) Removal In Wastewater Treatment: Total removal: 5.45 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.32 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 0.331 15 1000 Water 16.8 900 1000 Soil 82.5 1.8e+003 1000 Sediment 0.359 8.1e+003 0 Persistence Time: 1.25e+003 hr
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