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3-({[5,9-Dimethyl-3-(2-methyl-2-propanyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetyl}amino)propanoate
Cc1c2cc3c(coc3c(c2oc(=O)c1CC(=O)NCCC(=O)[O-])C)C(C)(C)C
InChI=1S/C22H25NO6/c1-11-13-8-15-16(22(3,4)5)10-28-19(15)12(2)20(13)29-21(27)14(11)9-17(24)23-7-6-18(25)26/h8,10H,6-7,9H2,1-5H3,(H,23,24)(H,25,26)/p-1
VYDUQBLHJADZGX-UHFFFAOYSA-M
CSID:1397493, http://www.chemspider.com/Chemical-Structure.1397493.html (accessed 22:31, Jul 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) = 3.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.00 (Adapted Stein & Brown method) Melting Pt (deg C): 273.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-014 (Modified Grain method) Subcooled liquid VP: 1.21E-011 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): 1.666 log Kow used: 3.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.017 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.004E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.83 (KowWin est) Log Kaw used: -15.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.025 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8851 Biowin2 (Non-Linear Model) : 0.9735 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4801 (weeks-months) Biowin4 (Primary Survey Model) : 3.8694 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4507 Biowin6 (MITI Non-Linear Model): 0.0974 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5103 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): 1.61E-009 Pa (1.21E-011 mm Hg) Log Koa (Koawin est ): 19.025 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86E+003 Octanol/air (Koa) model: 2.6E+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 = 140.3326 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.915 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min 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 : 6413 Log Koc: 3.807 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 = 0.500 (BCF = 3.162) log Kow used: 3.83 (estimated) Volatilization from Water: Henry LC: 1.56E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.501E+013 hours (3.125E+012 days) Half-Life from Model Lake : 8.183E+014 hours (3.41E+013 days) Removal In Wastewater Treatment: Total removal: 22.95 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.69 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 1.61e-005 0.265 1000 Water 11.2 900 1000 Soil 87.1 1.8e+003 1000 Sediment 1.77 8.1e+003 0 Persistence Time: 1.87e+003 hr
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