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Methyl 4,5-dimethoxy-2-{[(7-methoxy-1-benzofuran-2-yl)carbonyl]amino}benzoate
COc1cccc2c1oc(c2)C(=O)Nc3cc(c(cc3C(=O)OC)OC)OC
InChI=1S/C20H19NO7/c1-24-14-7-5-6-11-8-17(28-18(11)14)19(22)21-13-10-16(26-3)15(25-2)9-12(13)20(23)27-4/h5-10H,1-4H3,(H,21,22)
PYYMBYSUYZXZKQ-UHFFFAOYSA-N
CSID:21362085, http://www.chemspider.com/Chemical-Structure.21362085.html (accessed 06:04, Jul 6, 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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.57 (Adapted Stein & Brown method) Melting Pt (deg C): 235.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.97E-012 (Modified Grain method) Subcooled liquid VP: 1.49E-009 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): 5.201 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2737 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.770E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -14.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.537 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3441 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2592 (weeks-months) Biowin4 (Primary Survey Model) : 3.9575 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6727 Biowin6 (MITI Non-Linear Model): 0.3773 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0832 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): 1.99E-007 Pa (1.49E-009 mm Hg) Log Koa (Koawin est ): 17.537 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.1 Octanol/air (Koa) model: 8.45E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.1754 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.144 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1728 Log Koc: 3.237 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.495E-002 L/mol-sec Kb Half-Life at pH 8: 107.024 days Kb Half-Life at pH 7: 2.930 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.879 (BCF = 75.66) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 1.59E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.229E+012 hours (3.012E+011 days) Half-Life from Model Lake : 7.886E+013 hours (3.286E+012 days) Removal In Wastewater Treatment: Total removal: 10.04 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 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 1.11e-006 2.29 1000 Water 11.9 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.604 8.1e+003 0 Persistence Time: 1.83e+003 hr
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