- 6 of 6 defined stereocentres
(6aR)-1-Methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl beta-D-glucopyranoside
COc1c(cc2c3c1-c4ccccc4C[C@H]3NCC2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI=1S/C23H27NO7/c1-29-22-15(30-23-21(28)20(27)19(26)16(10-25)31-23)9-12-6-7-24-14-8-11-4-2-3-5-13(11)18(22)17(12)14/h2-5,9,14,16,19-21,23-28H,6-8,10H2,1H3/t14-,16-,19-,20+,21-,23-/m1/s1
PPZMUQMLULQLGP-FHBOTZLTSA-N
CSID:139468, http://www.chemspider.com/Chemical-Structure.139468.html (accessed 02:32, Mar 29, 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) = 0.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.04 (Adapted Stein & Brown method) Melting Pt (deg C): 278.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.99E-019 (Modified Grain method) Subcooled liquid VP: 3.18E-016 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): 482.8 log Kow used: 0.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 73597 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.08E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.841E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.60 (KowWin est) Log Kaw used: -19.900 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.500 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3576 Biowin2 (Non-Linear Model) : 0.9911 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6398 (weeks-months) Biowin4 (Primary Survey Model) : 3.7966 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5559 Biowin6 (MITI Non-Linear Model): 0.0497 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9792 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): 4.24E-014 Pa (3.18E-016 mm Hg) Log Koa (Koawin est ): 20.500 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.08E+007 Octanol/air (Koa) model: 7.76E+007 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 = 261.7929 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.417 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 598 Log Koc: 2.777 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 = 0.500 (BCF = 3.162) log Kow used: 0.60 (estimated) Volatilization from Water: Henry LC: 3.08E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.939E+018 hours (1.641E+017 days) Half-Life from Model Lake : 4.298E+019 hours (1.791E+018 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 2.32e-005 0.981 1000 Water 43.9 900 1000 Soil 56 1.8e+003 1000 Sediment 0.0876 8.1e+003 0 Persistence Time: 1.01e+003 hr
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