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8-Methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl N-[(benzyloxy)carbonyl]norvalinate
CCCC(C(=O)Oc1ccc2c3ccc(cc3c(=O)oc2c1C)OC)NC(=O)OCc4ccccc4
InChI=1S/C28H27NO7/c1-4-8-23(29-28(32)34-16-18-9-6-5-7-10-18)27(31)35-24-14-13-21-20-12-11-19(33-3)15-22(20)26(30)36-25(21)17(24)2/h5-7,9-15,23H,4,8,16H2,1-3H3,(H,29,32)
UMVZGBBLXIXTBT-UHFFFAOYSA-N
CSID:3520672, http://www.chemspider.com/Chemical-Structure.3520672.html (accessed 02:16, Jul 4, 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) = 5.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 600.93 (Adapted Stein & Brown method) Melting Pt (deg C): 259.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-013 (Modified Grain method) Subcooled liquid VP: 6.98E-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): 0.007656 log Kow used: 5.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.021399 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.92E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.590E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.90 (KowWin est) Log Kaw used: -10.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2024 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3150 (weeks-months) Biowin4 (Primary Survey Model) : 3.8750 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1668 Biowin6 (MITI Non-Linear Model): 0.0369 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3056 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): 9.31E-009 Pa (6.98E-011 mm Hg) Log Koa (Koawin est ): 16.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 322 Octanol/air (Koa) model: 1.63E+004 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 = 297.1175 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.919 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.365000 E-17 cm3/molecule-sec Half-Life = 0.156 Days (at 7E11 mol/cm3) Half-Life = 3.734 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 : 1.782E+005 Log Koc: 5.251 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 = 3.842 (BCF = 6958) log Kow used: 5.90 (estimated) Volatilization from Water: Henry LC: 2.92E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.436E+009 hours (1.848E+008 days) Half-Life from Model Lake : 4.84E+010 hours (2.016E+009 days) Removal In Wastewater Treatment: Total removal: 91.68 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.91 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 0.00918 0.702 1000 Water 4.24 900 1000 Soil 41.8 1.8e+003 1000 Sediment 53.9 8.1e+003 0 Persistence Time: 2.6e+003 hr
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