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3-Bromo-2,5-dimethoxyaniline
Brc1cc(OC)cc(c1OC)N
InChI=1S/C8H10BrNO2/c1-11-5-3-6(9)8(12-2)7(10)4-5/h3-4H,10H2,1-2H3
GPCODUGWJGGDIV-UHFFFAOYSA-N
CSID:9303278, http://www.chemspider.com/Chemical-Structure.9303278.html (accessed 04:57, 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) = 2.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 302.22 (Adapted Stein & Brown method) Melting Pt (deg C): 86.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000444 (Modified Grain method) Subcooled liquid VP: 0.00173 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): 451.8 log Kow used: 2.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1759.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.65E-009 atm-m3/mole Group Method: 6.00E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.001E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.13 (KowWin est) Log Kaw used: -6.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5568 Biowin2 (Non-Linear Model) : 0.6513 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2991 (weeks-months) Biowin4 (Primary Survey Model) : 3.4053 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4385 Biowin6 (MITI Non-Linear Model): 0.2741 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5643 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): 0.231 Pa (0.00173 mm Hg) Log Koa (Koawin est ): 9.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3E-005 Octanol/air (Koa) model: 0.000305 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00047 Mackay model : 0.00104 Octanol/air (Koa) model: 0.0239 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.6592 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.636 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000754 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 38.3 Log Koc: 1.583 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 = 0.938 (BCF = 8.678) log Kow used: 2.13 (estimated) Volatilization from Water: Henry LC: 6E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1488 hours (62 days) Half-Life from Model Lake : 1.636E+004 hours (681.7 days) Removal In Wastewater Treatment: Total removal: 2.42 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.29 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0757 1.27 1000 Water 28.7 900 1000 Soil 71 1.8e+003 1000 Sediment 0.131 8.1e+003 0 Persistence Time: 832 hr
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