Try beta.chemspider
- 2 of 2 defined stereocentres
(7S,8R)-4,8-Dimethoxy-8-(3-methyl-2-buten-1-yl)-5,6,7,8-tetrahydrofuro[2,3-b]quinolin-7-yl acetate
O=C(O[C@@H]3[C@](OC)(c2nc1occc1c(OC)c2CC3)C\C=C(/C)C)C
InChI=1S/C20H25NO5/c1-12(2)8-10-20(24-5)16(26-13(3)22)7-6-14-17(23-4)15-9-11-25-19(15)21-18(14)20/h8-9,11,16H,6-7,10H2,1-5H3/t16-,20-/m0/s1
OXMDOZHTPUDSEE-JXFKEZNVSA-N
CSID:5423351, http://www.chemspider.com/Chemical-Structure.5423351.html (accessed 02:02, Jul 4, 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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.76 (Adapted Stein & Brown method) Melting Pt (deg C): 181.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.29E-008 (Modified Grain method) Subcooled liquid VP: 9.88E-007 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): 0.8692 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 136.09 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.59E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.246E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: -9.727 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.167 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4059 Biowin2 (Non-Linear Model) : 0.4151 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1913 (months ) Biowin4 (Primary Survey Model) : 3.4035 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3015 Biowin6 (MITI Non-Linear Model): 0.0469 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2441 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): 0.000132 Pa (9.88E-007 mm Hg) Log Koa (Koawin est ): 14.167 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0228 Octanol/air (Koa) model: 36.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.451 Mackay model : 0.646 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 308.0670 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.998 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): 0.548 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.031E+004 Log Koc: 4.013 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec Kb Half-Life at pH 8: 7.829 years Kb Half-Life at pH 7: 78.287 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.722 (BCF = 527.8) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 4.59E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.418E+008 hours (1.008E+007 days) Half-Life from Model Lake : 2.638E+009 hours (1.099E+008 days) Removal In Wastewater Treatment: Total removal: 52.84 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.34 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 4.28e-005 0.362 1000 Water 7.82 1.44e+003 1000 Soil 85.5 2.88e+003 1000 Sediment 6.71 1.3e+004 0 Persistence Time: 3.06e+003 hr
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