5-Bromo-2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
Cc1ccc(n1c2ccc(cc2C(=O)O)Br)C
InChI=1S/C13H12BrNO2/c1-8-3-4-9(2)15(8)12-6-5-10(14)7-11(12)13(16)17/h3-7H,1-2H3,(H,16,17)
AXVRXYUADTYZQP-UHFFFAOYSA-N
CSID:670839, http://www.chemspider.com/Chemical-Structure.670839.html (accessed 10:48, Mar 21, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.73 (Adapted Stein & Brown method) Melting Pt (deg C): 164.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-007 (Modified Grain method) Subcooled liquid VP: 6.38E-006 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): 3.674 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.419 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.22E-013 atm-m3/mole Group Method: 6.89E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.465E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -10.881 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.051 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7834 Biowin2 (Non-Linear Model) : 0.6749 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3513 (weeks-months) Biowin4 (Primary Survey Model) : 3.1405 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5048 Biowin6 (MITI Non-Linear Model): 0.3092 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1190 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): 0.000851 Pa (6.38E-006 mm Hg) Log Koa (Koawin est ): 15.051 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00353 Octanol/air (Koa) model: 276 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.113 Mackay model : 0.22 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.7920 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.167 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1341 Log Koc: 3.128 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: 4.17 (estimated) Volatilization from Water: Henry LC: 6.89E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.457E+008 hours (6.073E+006 days) Half-Life from Model Lake : 1.59E+009 hours (6.625E+007 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 5.69e-005 1.28 1000 Water 10.7 900 1000 Soil 85.6 1.8e+003 1000 Sediment 3.75 8.1e+003 0 Persistence Time: 1.91e+003 hr
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