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N-[4-Oxo-3-(3,4,5-trimethoxyphenyl)-4H-thiochromen-2-yl]-2-thiophenecarboxamide
COc1cc(cc(c1OC)OC)c2c(=O)c3ccccc3sc2NC(=O)c4cccs4
InChI=1S/C23H19NO5S2/c1-27-15-11-13(12-16(28-2)21(15)29-3)19-20(25)14-7-4-5-8-17(14)31-23(19)24-22(26)18-9-6-10-30-18/h4-12H,1-3H3,(H,24,26)
XYMXXYIDXFYIPV-UHFFFAOYSA-N
CSID:4087142, http://www.chemspider.com/Chemical-Structure.4087142.html (accessed 00:59, Jul 7, 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) = 4.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 644.79 (Adapted Stein & Brown method) Melting Pt (deg C): 280.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.43E-015 (Modified Grain method) Subcooled liquid VP: 4.92E-012 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): 0.1713 log Kow used: 4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.055397 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.45E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.588E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.59 (KowWin est) Log Kaw used: -14.652 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.242 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1443 Biowin2 (Non-Linear Model) : 0.9961 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9459 (months ) Biowin4 (Primary Survey Model) : 3.6080 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2681 Biowin6 (MITI Non-Linear Model): 0.0232 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6872 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): 6.56E-010 Pa (4.92E-012 mm Hg) Log Koa (Koawin est ): 19.242 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.57E+003 Octanol/air (Koa) model: 4.29E+006 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 = 231.0888 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.555 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 5.975E+004 Log Koc: 4.776 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 = 1.992 (BCF = 98.16) log Kow used: 4.59 (estimated) Volatilization from Water: Henry LC: 5.45E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.288E+013 hours (9.533E+011 days) Half-Life from Model Lake : 2.496E+014 hours (1.04E+013 days) Removal In Wastewater Treatment: Total removal: 60.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.11 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 8.54e-005 1.02 1000 Water 7.48 1.44e+003 1000 Soil 83.4 2.88e+003 1000 Sediment 9.09 1.3e+004 0 Persistence Time: 3.14e+003 hr
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