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- 1 of 1 defined stereocentres
(2R)-2-({[5-Methyl-3-(2-methyl-2-propanyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetyl}amino)butanoate
CC[C@H](C(=O)[O-])NC(=O)Cc1c(c2cc3c(cc2oc1=O)occ3C(C)(C)C)C
InChI=1S/C22H25NO6/c1-6-16(20(25)26)23-19(24)8-13-11(2)12-7-14-15(22(3,4)5)10-28-17(14)9-18(12)29-21(13)27/h7,9-10,16H,6,8H2,1-5H3,(H,23,24)(H,25,26)/p-1/t16-/m1/s1
CTOQMBWDDNGOOI-MRXNPFEDSA-M
CSID:1396052, http://www.chemspider.com/Chemical-Structure.1396052.html (accessed 08:19, Jul 9, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 623.01 (Adapted Stein & Brown method) Melting Pt (deg C): 270.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.73E-014 (Modified Grain method) Subcooled liquid VP: 1.84E-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): 0.9424 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44.079 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.74E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.080E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -13.816 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.936 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8305 Biowin2 (Non-Linear Model) : 0.9538 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5549 (weeks-months) Biowin4 (Primary Survey Model) : 3.9380 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3178 Biowin6 (MITI Non-Linear Model): 0.0510 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5054 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): 2.45E-009 Pa (1.84E-011 mm Hg) Log Koa (Koawin est ): 17.936 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22E+003 Octanol/air (Koa) model: 2.12E+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 = 104.1322 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.233 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 : 6582 Log Koc: 3.818 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: 4.12 (estimated) Volatilization from Water: Henry LC: 3.74E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.129E+012 hours (1.304E+011 days) Half-Life from Model Lake : 3.413E+013 hours (1.422E+012 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 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 0.000239 0.275 1000 Water 10.9 900 1000 Soil 85.7 1.8e+003 1000 Sediment 3.4 8.1e+003 0 Persistence Time: 1.88e+003 hr
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