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Methyl 3-{[(8-methoxy-2-oxo-2H-chromen-3-yl)carbonyl]amino}benzoate
COc1cccc2c1oc(=O)c(c2)C(=O)Nc3cccc(c3)C(=O)OC
InChI=1S/C19H15NO6/c1-24-15-8-4-5-11-10-14(19(23)26-16(11)15)17(21)20-13-7-3-6-12(9-13)18(22)25-2/h3-10H,1-2H3,(H,20,21)
VRJOYTLRYYQSEE-UHFFFAOYSA-N
CSID:882402, http://www.chemspider.com/Chemical-Structure.882402.html (accessed 16:18, Apr 23, 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) = 2.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.16 (Adapted Stein & Brown method) Melting Pt (deg C): 241.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.2E-012 (Modified Grain method) Subcooled liquid VP: 7.08E-010 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): 86.67 log Kow used: 2.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 76.104 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.717E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.15 (KowWin est) Log Kaw used: -14.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.392 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2698 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5864 (weeks-months) Biowin4 (Primary Survey Model) : 4.0784 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7348 Biowin6 (MITI Non-Linear Model): 0.5829 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1107 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): 9.44E-008 Pa (7.08E-010 mm Hg) Log Koa (Koawin est ): 16.392 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 31.8 Octanol/air (Koa) model: 6.05E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.9772 E-12 cm3/molecule-sec Half-Life = 0.297 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.568 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 272.8 Log Koc: 2.436 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 = 0.954 (BCF = 8.988) log Kow used: 2.15 (estimated) Volatilization from Water: Henry LC: 1.4E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.861E+012 hours (3.275E+011 days) Half-Life from Model Lake : 8.576E+013 hours (3.573E+012 days) Removal In Wastewater Treatment: Total removal: 2.41 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.31 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 2.59e-006 4.62 1000 Water 20.5 900 1000 Soil 79.4 1.8e+003 1000 Sediment 0.0957 8.1e+003 0 Persistence Time: 1.5e+003 hr
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