N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-[(5-methyl-2-furyl)methyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
Cc1ccc(cc1)c2cc(no2)C(=O)N(Cc3ccc(o3)C)C4CCS(=O)(=O)C4
InChI=1S/C21H22N2O5S/c1-14-3-6-16(7-4-14)20-11-19(22-28-20)21(24)23(12-18-8-5-15(2)27-18)17-9-10-29(25,26)13-17/h3-8,11,17H,9-10,12-13H2,1-2H3
MWLJRQLNEYWWCE-UHFFFAOYSA-N
CSID:12262908, http://www.chemspider.com/Chemical-Structure.12262908.html (accessed 23:09, Apr 19, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.81 (Adapted Stein & Brown method) Melting Pt (deg C): 244.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-012 (Modified Grain method) Subcooled liquid VP: 5.06E-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): 22.78 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.248 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.57E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.099E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -14.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.033 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8697 Biowin2 (Non-Linear Model) : 0.7248 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0793 (months ) Biowin4 (Primary Survey Model) : 3.3181 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2379 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4713 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): 6.75E-008 Pa (5.06E-010 mm Hg) Log Koa (Koawin est ): 17.033 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 44.5 Octanol/air (Koa) model: 2.65E+004 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 = 178.8046 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.718 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 : 3.315E+005 Log Koc: 5.521 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 = 1.138 (BCF = 13.74) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 5.57E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.14E+013 hours (8.917E+011 days) Half-Life from Model Lake : 2.335E+014 hours (9.727E+012 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 9.59e-007 1.44 1000 Water 16.1 1.44e+003 1000 Soil 83.8 2.88e+003 1000 Sediment 0.113 1.3e+004 0 Persistence Time: 2.27e+003 hr
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