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Isopropyl 4-(2,5-dimethylphenyl)-2-[(2-methyl-3-furoyl)amino]-3-thiophenecarboxylate
Cc1ccc(c(c1)c2csc(c2C(=O)OC(C)C)NC(=O)c3ccoc3C)C
InChI=1S/C22H23NO4S/c1-12(2)27-22(25)19-18(17-10-13(3)6-7-14(17)4)11-28-21(19)23-20(24)16-8-9-26-15(16)5/h6-12H,1-5H3,(H,23,24)
PUXWJMOVTVFOFQ-UHFFFAOYSA-N
CSID:871758, http://www.chemspider.com/Chemical-Structure.871758.html (accessed 10:06, Apr 25, 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) = 6.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.68 (Adapted Stein & Brown method) Melting Pt (deg C): 241.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-012 (Modified Grain method) Subcooled liquid VP: 6.86E-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): 0.02207 log Kow used: 6.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.044893 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.76E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.299E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.04 (KowWin est) Log Kaw used: -10.499 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.539 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1066 Biowin2 (Non-Linear Model) : 0.9972 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1822 (months ) Biowin4 (Primary Survey Model) : 3.5031 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1238 Biowin6 (MITI Non-Linear Model): 0.0174 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5728 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): 9.15E-008 Pa (6.86E-010 mm Hg) Log Koa (Koawin est ): 16.539 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 32.8 Octanol/air (Koa) model: 8.49E+003 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 = 67.8398 E-12 cm3/molecule-sec Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.892 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 : 2.485E+004 Log Koc: 4.395 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.838E-002 L/mol-sec Kb Half-Life at pH 8: 282.672 days Kb Half-Life at pH 7: 7.739 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.950 (BCF = 8923) log Kow used: 6.04 (estimated) Volatilization from Water: Henry LC: 7.76E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.504E+009 hours (6.268E+007 days) Half-Life from Model Lake : 1.641E+010 hours (6.837E+008 days) Removal In Wastewater Treatment: Total removal: 92.32 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.55 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 0.00377 3.78 1000 Water 2.35 1.44e+003 1000 Soil 48.6 2.88e+003 1000 Sediment 49 1.3e+004 0 Persistence Time: 5.13e+003 hr
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