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N-[4-(Isobutyrylamino)-3-methoxyphenyl]-3-(2-oxo-2H-chromen-3-yl)benzamide
CC(C)C(=O)Nc1ccc(cc1OC)NC(=O)c2cccc(c2)c3cc4ccccc4oc3=O
InChI=1S/C27H24N2O5/c1-16(2)25(30)29-22-12-11-20(15-24(22)33-3)28-26(31)19-9-6-8-17(13-19)21-14-18-7-4-5-10-23(18)34-27(21)32/h4-16H,1-3H3,(H,28,31)(H,29,30)
FMEMDDINAJYBOJ-UHFFFAOYSA-N
CSID:2231221, http://www.chemspider.com/Chemical-Structure.2231221.html (accessed 02:12, Jul 4, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 732.59 (Adapted Stein & Brown method) Melting Pt (deg C): 321.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-017 (Modified Grain method) Subcooled liquid VP: 2.22E-014 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): 1.346 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0050504 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.507E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -15.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.781 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2566 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1640 (months ) Biowin4 (Primary Survey Model) : 3.9061 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1934 Biowin6 (MITI Non-Linear Model): 0.0218 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4776 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): 2.96E-012 Pa (2.22E-014 mm Hg) Log Koa (Koawin est ): 18.781 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01E+006 Octanol/air (Koa) model: 1.48E+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 = 108.9562 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.178 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 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 : 3.776E+004 Log Koc: 4.577 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 = 2.008 (BCF = 101.8) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 1.34E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.335E+013 hours (3.89E+012 days) Half-Life from Model Lake : 1.018E+015 hours (4.243E+013 days) Removal In Wastewater Treatment: Total removal: 13.49 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.31 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 0.00512 0.746 1000 Water 10.4 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 0.94 1.3e+004 0 Persistence Time: 2.4e+003 hr
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