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1-[3-Ethoxy-4-(3-methylbutoxy)phenyl]-2-(1,3-thiazol-2-yl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CCOc1cc(ccc1OCCC(C)C)C2c3c(=O)c4ccccc4oc3C(=O)N2c5nccs5
InChI=1S/C27H26N2O5S/c1-4-32-21-15-17(9-10-20(21)33-13-11-16(2)3)23-22-24(30)18-7-5-6-8-19(18)34-25(22)26(31)29(23)27-28-12-14-35-27/h5-10,12,14-16,23H,4,11,13H2,1-3H3
UUXTXJASGXXUGZ-UHFFFAOYSA-N
CSID:2862996, http://www.chemspider.com/Chemical-Structure.2862996.html (accessed 21:13, 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) = 5.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 649.22 (Adapted Stein & Brown method) Melting Pt (deg C): 282.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.34E-015 (Modified Grain method) Subcooled liquid VP: 3.75E-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): 0.006562 log Kow used: 5.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0019546 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.66E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.253E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.97 (KowWin est) Log Kaw used: -15.964 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.934 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1267 Biowin2 (Non-Linear Model) : 0.9935 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8640 (months ) Biowin4 (Primary Survey Model) : 3.5545 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2457 Biowin6 (MITI Non-Linear Model): 0.0336 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7420 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): 5E-010 Pa (3.75E-012 mm Hg) Log Koa (Koawin est ): 21.934 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6E+003 Octanol/air (Koa) model: 2.11E+009 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 = 111.1370 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.155 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 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 : 2.577E+005 Log Koc: 5.411 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 = 3.057 (BCF = 1140) log Kow used: 5.97 (estimated) Volatilization from Water: Henry LC: 2.66E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.875E+014 hours (2.031E+013 days) Half-Life from Model Lake : 5.318E+015 hours (2.216E+014 days) Removal In Wastewater Treatment: Total removal: 92.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.25 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 3.37e-006 1.56 1000 Water 2.47 1.44e+003 1000 Soil 50.8 2.88e+003 1000 Sediment 46.7 1.3e+004 0 Persistence Time: 5.18e+003 hr
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