Try beta.chemspider
3-[5-(4-Fluorophenyl)-2-furyl]-N-[5-(4-methoxybenzyl)-1,3-thiazol-2-yl]propanamide
COc1ccc(cc1)Cc2cnc(s2)NC(=O)CCc3ccc(o3)c4ccc(cc4)F
InChI=1S/C24H21FN2O3S/c1-29-19-8-2-16(3-9-19)14-21-15-26-24(31-21)27-23(28)13-11-20-10-12-22(30-20)17-4-6-18(25)7-5-17/h2-10,12,15H,11,13-14H2,1H3,(H,26,27,28)
FXGQJWWFXMMJIG-UHFFFAOYSA-N
CSID:20221813, http://www.chemspider.com/Chemical-Structure.20221813.html (accessed 06:31, 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) = 6.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.67 (Adapted Stein & Brown method) Melting Pt (deg C): 262.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-013 (Modified Grain method) Subcooled liquid VP: 4.65E-011 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): 0.003315 log Kow used: 6.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0086063 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.992E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.72 (KowWin est) Log Kaw used: -14.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.762 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1811 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5656 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3769 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2184 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9007 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): 6.2E-009 Pa (4.65E-011 mm Hg) Log Koa (Koawin est ): 20.762 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 484 Octanol/air (Koa) model: 1.42E+008 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 = 99.3824 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.291 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 : 2.588E+006 Log Koc: 6.413 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 = 4.473 (BCF = 2.974e+004) log Kow used: 6.72 (estimated) Volatilization from Water: Henry LC: 2.22E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.51E+012 hours (2.296E+011 days) Half-Life from Model Lake : 6.011E+013 hours (2.505E+012 days) Removal In Wastewater Treatment: Total removal: 93.67 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.90 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 7.25e-006 2.58 1000 Water 0.722 4.32e+003 1000 Soil 54.4 8.64e+003 1000 Sediment 44.9 3.89e+004 0 Persistence Time: 1.45e+004 hr
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