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(2S)-3-Methyl-2-{[(3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetyl]amino}butanoate
Cc1coc2c1cc3c(c(c(=O)oc3c2C)CC(=O)N[C@@H](C(C)C)C(=O)[O-])C
InChI=1S/C21H23NO6/c1-9(2)17(20(24)25)22-16(23)7-15-11(4)14-6-13-10(3)8-27-18(13)12(5)19(14)28-21(15)26/h6,8-9,17H,7H2,1-5H3,(H,22,23)(H,24,25)/p-1/t17-/m0/s1
SCMILXJLUKLGAH-KRWDZBQOSA-M
CSID:1389880, http://www.chemspider.com/Chemical-Structure.1389880.html (accessed 02:23, May 12, 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) = 3.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.00 (Adapted Stein & Brown method) Melting Pt (deg C): 266.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.25E-014 (Modified Grain method) Subcooled liquid VP: 2.81E-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): 2.513 log Kow used: 3.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 102.44 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.261E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.72 (KowWin est) Log Kaw used: -14.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.739 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1304 Biowin2 (Non-Linear Model) : 0.9978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6483 (weeks-months) Biowin4 (Primary Survey Model) : 3.9746 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2657 Biowin6 (MITI Non-Linear Model): 0.0478 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8520 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): 3.75E-009 Pa (2.81E-011 mm Hg) Log Koa (Koawin est ): 17.739 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 801 Octanol/air (Koa) model: 1.35E+005 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 = 153.3630 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.837 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 : 3979 Log Koc: 3.600 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: 3.72 (estimated) Volatilization from Water: Henry LC: 2.34E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.912E+012 hours (2.047E+011 days) Half-Life from Model Lake : 5.359E+013 hours (2.233E+012 days) Removal In Wastewater Treatment: Total removal: 19.08 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.85 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 9.95e-005 0.262 1000 Water 11.4 900 1000 Soil 87.3 1.8e+003 1000 Sediment 1.38 8.1e+003 0 Persistence Time: 1.85e+003 hr
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