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6-Oxo-6H-benzo[c]chromen-3-yl N-[(benzyloxy)carbonyl]-beta-alaninate
c1ccc(cc1)COC(=O)NCCC(=O)Oc2ccc3c4ccccc4c(=O)oc3c2
InChI=1S/C24H19NO6/c26-22(12-13-25-24(28)29-15-16-6-2-1-3-7-16)30-17-10-11-19-18-8-4-5-9-20(18)23(27)31-21(19)14-17/h1-11,14H,12-13,15H2,(H,25,28)
SPUFFPTWGIJYTG-UHFFFAOYSA-N
CSID:1270324, http://www.chemspider.com/Chemical-Structure.1270324.html (accessed 12:20, Apr 25, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.95 (Adapted Stein & Brown method) Melting Pt (deg C): 232.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.79E-012 (Modified Grain method) Subcooled liquid VP: 4.73E-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): 0.1604 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20883 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.81E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.553E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -12.555 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.145 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1048 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5324 (weeks-months) Biowin4 (Primary Survey Model) : 3.9019 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2561 Biowin6 (MITI Non-Linear Model): 0.1153 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2975 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): 6.31E-008 Pa (4.73E-010 mm Hg) Log Koa (Koawin est ): 16.145 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 47.6 Octanol/air (Koa) model: 3.43E+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 = 25.9159 E-12 cm3/molecule-sec Half-Life = 0.413 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.953 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 7.655E+004 Log Koc: 4.884 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 = 2.061 (BCF = 115.2) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 6.81E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.757E+011 hours (7.319E+009 days) Half-Life from Model Lake : 1.916E+012 hours (7.984E+010 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 0.000145 9.9 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.03 8.1e+003 0 Persistence Time: 1.85e+003 hr
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