Try beta.chemspider
3-{[3,5-Dibromo-4-(4-hydroxy-3-isopropylphenoxy)phenyl]amino}-3-oxopropanoic acid
CC(C)c1cc(ccc1O)Oc2c(cc(cc2Br)NC(=O)CC(=O)O)Br
InChI=1S/C18H17Br2NO5/c1-9(2)12-7-11(3-4-15(12)22)26-18-13(19)5-10(6-14(18)20)21-16(23)8-17(24)25/h3-7,9,22H,8H2,1-2H3,(H,21,23)(H,24,25)
VPCSYAVXDAUHLT-UHFFFAOYSA-N
CSID:8475344, http://www.chemspider.com/Chemical-Structure.8475344.html (accessed 12:34, Apr 24, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.63 (Adapted Stein & Brown method) Melting Pt (deg C): 263.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.08E-015 (Modified Grain method) Subcooled liquid VP: 3.3E-012 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): 0.6643 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 67.054 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.22E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.796E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -17.881 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.211 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8802 Biowin2 (Non-Linear Model) : 0.4511 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0844 (months ) Biowin4 (Primary Survey Model) : 3.4772 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2453 Biowin6 (MITI Non-Linear Model): 0.0332 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0220 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): 4.4E-010 Pa (3.3E-012 mm Hg) Log Koa (Koawin est ): 22.211 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.82E+003 Octanol/air (Koa) model: 3.99E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.4179 E-12 cm3/molecule-sec Half-Life = 0.311 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.729 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1290 Log Koc: 3.111 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 = 0.500 (BCF = 3.162) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 3.22E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.013E+016 hours (1.672E+015 days) Half-Life from Model Lake : 4.378E+017 hours (1.824E+016 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 7.12e-008 7.46 1000 Water 8.01 1.44e+003 1000 Soil 86.7 2.88e+003 1000 Sediment 5.31 1.3e+004 0 Persistence Time: 3.02e+003 hr
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