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8-(3-Hydroxy-3-methylbutyl)-4,8-dimethoxy-5,6,7,8-tetrahydrofuro[2,3-b]quinolin-7-ol
CC(C)(CCC1(c2c(c(c3ccoc3n2)OC)CCC1O)OC)O
InChI=1S/C18H25NO5/c1-17(2,21)8-9-18(23-4)13(20)6-5-11-14(22-3)12-7-10-24-16(12)19-15(11)18/h7,10,13,20-21H,5-6,8-9H2,1-4H3
KHGNFPUMBJSZSM-UHFFFAOYSA-N
CSID:559715, http://www.chemspider.com/Chemical-Structure.559715.html (accessed 13:33, May 11, 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) = 2.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.36 (Adapted Stein & Brown method) Melting Pt (deg C): 189.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.14E-011 (Modified Grain method) Subcooled liquid VP: 2.19E-009 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): 63.93 log Kow used: 2.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46411 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.48E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.858E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.43 (KowWin est) Log Kaw used: -12.994 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.424 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2180 Biowin2 (Non-Linear Model) : 0.0091 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0521 (months ) Biowin4 (Primary Survey Model) : 3.1853 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3008 Biowin6 (MITI Non-Linear Model): 0.0483 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4384 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): 2.92E-007 Pa (2.19E-009 mm Hg) Log Koa (Koawin est ): 15.424 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.3 Octanol/air (Koa) model: 652 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 243.1520 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.528 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 49.75 Log Koc: 1.697 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 = 1.170 (BCF = 14.79) log Kow used: 2.43 (estimated) Volatilization from Water: Henry LC: 2.48E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.324E+011 hours (1.801E+010 days) Half-Life from Model Lake : 4.717E+012 hours (1.965E+011 days) Removal In Wastewater Treatment: Total removal: 2.91 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.81 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 7.56e-006 1.06 1000 Water 15.6 1.44e+003 1000 Soil 84.3 2.88e+003 1000 Sediment 0.117 1.3e+004 0 Persistence Time: 2.31e+003 hr
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