Try beta.chemspider
- 4 of 4 defined stereocentres
7,8-Dimethoxy-2-oxo-1,2-dihydro-3-quinolinyl (4aR,5S,8S,8aR)-4a,5,8-trihydroxy-4a,5,8,8a-tetrahydro-4H-1,2-benzoxazine-3-carboxylate
COc1ccc2cc(c(=O)[nH]c2c1OC)OC(=O)C3=NO[C@@H]4[C@H](C=C[C@@H]([C@@]4(C3)O)O)O
InChI=1S/C20H20N2O9/c1-28-12-5-3-9-7-13(18(25)21-15(9)16(12)29-2)30-19(26)10-8-20(27)14(24)6-4-11(23)17(20)31-22-10/h3-7,11,14,17,23-24,27H,8H2,1-2H3,(H,21,25)/t11-,14-,17+,20+/m0/s1
OMKNEUHCPGXFKG-HORILSJLSA-N
CSID:10246271, http://www.chemspider.com/Chemical-Structure.10246271.html (accessed 20:02, Apr 26, 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) = -0.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.20 (Adapted Stein & Brown method) Melting Pt (deg C): 285.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-019 (Modified Grain method) Subcooled liquid VP: 1.12E-016 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): 148.3 log Kow used: -0.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12347 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.44E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.639E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.23 (KowWin est) Log Kaw used: -18.653 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.423 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3234 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3212 (weeks-months) Biowin4 (Primary Survey Model) : 3.9180 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7694 Biowin6 (MITI Non-Linear Model): 0.2043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1552 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): 1.49E-014 Pa (1.12E-016 mm Hg) Log Koa (Koawin est ): 18.423 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01E+008 Octanol/air (Koa) model: 6.5E+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 = 329.0456 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.404 Min Ozone Reaction: OVERALL Ozone Rate Constant = 22.100000 E-17 cm3/molecule-sec Half-Life = 0.052 Days (at 7E11 mol/cm3) Half-Life = 1.245 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 : 18.17 Log Koc: 1.259 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.687E-006 L/mol-sec Kb Half-Life at pH 8: 1.302E+004 years Kb Half-Life at pH 7: 1.302E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.23 (estimated) Volatilization from Water: Henry LC: 5.44E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.238E+017 hours (9.325E+015 days) Half-Life from Model Lake : 2.441E+018 hours (1.017E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0012 0.48 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0893 8.1e+003 0 Persistence Time: 959 hr
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