Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(2R)-2-(2-Hydroxy-2-propanyl)-4,8-dimethoxy-9-methyl-2,3-dihydrofuro[2,3-b]quinolin-9-ium
CC(C)([C@H]1Cc2c(c3cccc(c3[n+](c2O1)C)OC)OC)O
InChI=1S/C17H22NO4/c1-17(2,19)13-9-11-15(21-5)10-7-6-8-12(20-4)14(10)18(3)16(11)22-13/h6-8,13,19H,9H2,1-5H3/q+1/t13-/m1/s1
OQZCPLGYHZLFBM-CYBMUJFWSA-N
CSID:130735, http://www.chemspider.com/Chemical-Structure.130735.html (accessed 09:39, Jun 18, 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) = 3.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.08 (Adapted Stein & Brown method) Melting Pt (deg C): 169.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-009 (Modified Grain method) Subcooled liquid VP: 5.43E-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): 8.905 log Kow used: 3.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 879.57 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.915E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.65 (KowWin est) Log Kaw used: -10.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.978 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8691 Biowin2 (Non-Linear Model) : 0.9864 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0652 (months ) Biowin4 (Primary Survey Model) : 3.4180 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4434 Biowin6 (MITI Non-Linear Model): 0.1557 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2694 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): 7.24E-006 Pa (5.43E-008 mm Hg) Log Koa (Koawin est ): 13.978 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.414 Octanol/air (Koa) model: 23.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.937 Mackay model : 0.971 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 239.1038 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.537 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2172 Log Koc: 3.337 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 = 2.108 (BCF = 128.1) log Kow used: 3.65 (estimated) Volatilization from Water: Henry LC: 1.15E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.882E+008 hours (3.701E+007 days) Half-Life from Model Lake : 9.69E+009 hours (4.037E+008 days) Removal In Wastewater Treatment: Total removal: 16.92 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.70 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 0.00011 1.07 1000 Water 8.97 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.13 1.3e+004 0 Persistence Time: 2.85e+003 hr
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