Try beta.chemspider
- 1 of 1 defined stereocentres
7-[(1R)-1-Hydroxypropyl]-8-methylindolizino[1,2-b]quinolin-9(11H)-one
O=C4/C(=C(\C=C3\c2nc1ccccc1cc2CN34)[C@H](O)CC)C
InChI=1S/C19H18N2O2/c1-3-17(22)14-9-16-18-13(10-21(16)19(23)11(14)2)8-12-6-4-5-7-15(12)20-18/h4-9,17,22H,3,10H2,1-2H3/t17-/m1/s1
WSXJPXFVULHYMX-QGZVFWFLSA-N
CSID:9624472, http://www.chemspider.com/Chemical-Structure.9624472.html (accessed 15:08, 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) = 2.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.91 (Adapted Stein & Brown method) Melting Pt (deg C): 210.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.88E-012 (Modified Grain method) Subcooled liquid VP: 2.67E-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): 110.8 log Kow used: 2.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10686 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.27E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.048E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.35 (KowWin est) Log Kaw used: -15.471 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.821 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9706 Biowin2 (Non-Linear Model) : 0.9218 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6279 (weeks-months) Biowin4 (Primary Survey Model) : 3.7406 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0796 Biowin6 (MITI Non-Linear Model): 0.0278 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4560 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): 3.56E-008 Pa (2.67E-010 mm Hg) Log Koa (Koawin est ): 17.821 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 84.3 Octanol/air (Koa) model: 1.63E+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 = 97.2199 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.320 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 758.160034 E-17 cm3/molecule-sec Half-Life = 0.002 Days (at 7E11 mol/cm3) Half-Life = 2.177 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 : 4343 Log Koc: 3.638 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 = 0.460 (BCF = 2.884) log Kow used: 2.35 (estimated) Volatilization from Water: Henry LC: 8.27E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.239E+014 hours (5.163E+012 days) Half-Life from Model Lake : 1.352E+015 hours (5.633E+013 days) Removal In Wastewater Treatment: Total removal: 2.73 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.64 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 3.27e-007 0.0358 1000 Water 17.7 900 1000 Soil 82.2 1.8e+003 1000 Sediment 0.112 8.1e+003 0 Persistence Time: 1.59e+003 hr
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