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2,3-Dibromo-5-ethoxy-4-methoxybenzaldehyde
CCOc1cc(c(c(c1OC)Br)Br)C=O
InChI=1S/C10H10Br2O3/c1-3-15-7-4-6(5-13)8(11)9(12)10(7)14-2/h4-5H,3H2,1-2H3
VPLFFHKLSAPZNC-UHFFFAOYSA-N
CSID:12520200, http://www.chemspider.com/Chemical-Structure.12520200.html (accessed 02:13, Jul 26, 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.83 (Adapted Stein & Brown method) Melting Pt (deg C): 120.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-005 (Modified Grain method) Subcooled liquid VP: 0.000149 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): 5.854 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.257 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.90E-009 atm-m3/mole Group Method: 4.35E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.292E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -6.393 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.023 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9144 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0863 (months ) Biowin4 (Primary Survey Model) : 3.4039 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9005 Biowin6 (MITI Non-Linear Model): 0.8519 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0861 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): 0.0199 Pa (0.000149 mm Hg) Log Koa (Koawin est ): 10.023 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000151 Octanol/air (Koa) model: 0.00259 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00542 Mackay model : 0.0119 Octanol/air (Koa) model: 0.172 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.5833 E-12 cm3/molecule-sec Half-Life = 0.418 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.017 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00868 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 86.97 Log Koc: 1.939 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 = 2.092 (BCF = 123.7) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 4.35E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 249.3 hours (10.39 days) Half-Life from Model Lake : 2874 hours (119.8 days) Removal In Wastewater Treatment: Total removal: 16.53 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.11 percent Total to Air: 0.21 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.267 10 1000 Water 13.9 1.44e+003 1000 Soil 84.1 2.88e+003 1000 Sediment 1.66 1.3e+004 0 Persistence Time: 1.61e+003 hr
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