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3-(2-Bromophenyl)-1-{[1-(3-fluorobenzyl)-1H-pyrrol-2-yl]methyl}-1-(3-methoxypropyl)urea
COCCCN(Cc1cccn1Cc2cccc(c2)F)C(=O)Nc3ccccc3Br
InChI=1S/C23H25BrFN3O2/c1-30-14-6-13-28(23(29)26-22-11-3-2-10-21(22)24)17-20-9-5-12-27(20)16-18-7-4-8-19(25)15-18/h2-5,7-12,15H,6,13-14,16-17H2,1H3,(H,26,29)
JZIPOZLRANOVDQ-UHFFFAOYSA-N
CSID:2630350, http://www.chemspider.com/Chemical-Structure.2630350.html (accessed 17:09, 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) = 5.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.97 (Adapted Stein & Brown method) Melting Pt (deg C): 241.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.25E-012 (Modified Grain method) Subcooled liquid VP: 7.16E-010 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): 0.01941 log Kow used: 5.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.034646 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.045E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.54 (KowWin est) Log Kaw used: -13.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.590 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7460 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5993 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0135 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3858 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4872 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): 9.55E-008 Pa (7.16E-010 mm Hg) Log Koa (Koawin est ): 18.590 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 31.4 Octanol/air (Koa) model: 9.55E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.3318 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.577 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.428E+005 Log Koc: 5.155 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 = 3.565 (BCF = 3676) log Kow used: 5.54 (estimated) Volatilization from Water: Henry LC: 2.18E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.85E+011 hours (2.437E+010 days) Half-Life from Model Lake : 6.381E+012 hours (2.659E+011 days) Removal In Wastewater Treatment: Total removal: 88.76 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.02 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 5.27e-006 1.15 1000 Water 1.9 4.32e+003 1000 Soil 69.9 8.64e+003 1000 Sediment 28.2 3.89e+004 0 Persistence Time: 1.13e+004 hr
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