- 2 of 2 defined stereocentres
(7R,8R)-4,8-Dimethoxy-8-(3-methyl-2-buten-1-yl)-5,6,7,8-tetrahydrofuro[2,3-b]quinolin-7-ol
CC(=CC[C@]1(c2c(c(c3ccoc3n2)OC)CC[C@H]1O)OC)C
InChI=1S/C18H23NO4/c1-11(2)7-9-18(22-4)14(20)6-5-12-15(21-3)13-8-10-23-17(13)19-16(12)18/h7-8,10,14,20H,5-6,9H2,1-4H3/t14-,18+/m1/s1
RNZIQNGNLJSLHV-KDOFPFPSSA-N
CSID:391213, http://www.chemspider.com/Chemical-Structure.391213.html (accessed 09:05, Sep 22, 2023)
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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.08 (Adapted Stein & Brown method) Melting Pt (deg C): 176.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.34E-010 (Modified Grain method) Subcooled liquid VP: 2.74E-008 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): 11.21 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6425.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.05E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.734E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -11.540 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.980 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4105 Biowin2 (Non-Linear Model) : 0.0625 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3040 (weeks-months) Biowin4 (Primary Survey Model) : 3.3647 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2435 Biowin6 (MITI Non-Linear Model): 0.0370 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2037 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): 3.65E-006 Pa (2.74E-008 mm Hg) Log Koa (Koawin est ): 14.980 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.821 Octanol/air (Koa) model: 234 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.967 Mackay model : 0.985 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 324.0330 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.766 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1152 Log Koc: 3.062 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 = 1.948 (BCF = 88.78) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 7.05E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.48E+010 hours (6.165E+008 days) Half-Life from Model Lake : 1.614E+011 hours (6.725E+009 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 2.09e-005 0.354 1000 Water 11.7 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.736 8.1e+003 0 Persistence Time: 1.83e+003 hr
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