Try beta.chemspider
N-[2-(6-Isopropyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]-3,4-dimethoxybenzamide
CC(C)c1ccc2c(c1)c(cc(=O)o2)c3c(c4ccccc4o3)NC(=O)c5ccc(c(c5)OC)OC
InChI=1S/C29H25NO6/c1-16(2)17-9-11-23-20(13-17)21(15-26(31)35-23)28-27(19-7-5-6-8-22(19)36-28)30-29(32)18-10-12-24(33-3)25(14-18)34-4/h5-16H,1-4H3,(H,30,32)
FHYDMLTZKABFHT-UHFFFAOYSA-N
CSID:17471946, http://www.chemspider.com/Chemical-Structure.17471946.html (accessed 19:28, Aug 5, 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) = 4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 699.15 (Adapted Stein & Brown method) Melting Pt (deg C): 305.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-016 (Modified Grain method) Subcooled liquid VP: 1.76E-013 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): 0.06872 log Kow used: 4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0010634 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.68E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.176E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.83 (KowWin est) Log Kaw used: -14.718 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.548 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2202 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0256 (months ) Biowin4 (Primary Survey Model) : 3.6702 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2147 Biowin6 (MITI Non-Linear Model): 0.0201 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6314 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): 2.35E-011 Pa (1.76E-013 mm Hg) Log Koa (Koawin est ): 19.548 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.28E+005 Octanol/air (Koa) model: 8.67E+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 = 118.5041 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.083 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 : 1.186E+006 Log Koc: 6.074 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 = 3.018 (BCF = 1042) log Kow used: 4.83 (estimated) Volatilization from Water: Henry LC: 4.68E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.751E+013 hours (1.146E+012 days) Half-Life from Model Lake : 3.001E+014 hours (1.25E+013 days) Removal In Wastewater Treatment: Total removal: 71.60 percent Total biodegradation: 0.64 percent Total sludge adsorption: 70.96 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 0.002 0.726 1000 Water 7.16 1.44e+003 1000 Soil 77.8 2.88e+003 1000 Sediment 15 1.3e+004 0 Persistence Time: 3.09e+003 hr
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