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- 1 of 1 defined stereocentres
(5R)-4-Methoxy-5-{[2-(methoxycarbonyl)phenyl]amino}-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium
C[NH+]1CCc2cc3c(c(c2[C@@H]1Nc4ccccc4C(=O)OC)OC)OCO3
InChI=1S/C20H22N2O5/c1-22-9-8-12-10-15-17(27-11-26-15)18(24-2)16(12)19(22)21-14-7-5-4-6-13(14)20(23)25-3/h4-7,10,19,21H,8-9,11H2,1-3H3/p+1/t19-/m1/s1
MJMOBAYSBVSLEP-LJQANCHMSA-O
CSID:1402341, http://www.chemspider.com/Chemical-Structure.1402341.html (accessed 14:36, Jun 16, 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) = 3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.79 (Adapted Stein & Brown method) Melting Pt (deg C): 200.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-009 (Modified Grain method) Subcooled liquid VP: 1.18E-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): 32.35 log Kow used: 3.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.7444 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.486E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.71 (KowWin est) Log Kaw used: -12.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.042 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7568 Biowin2 (Non-Linear Model) : 0.9934 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8819 (months ) Biowin4 (Primary Survey Model) : 3.3087 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3134 Biowin6 (MITI Non-Linear Model): 0.0725 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8553 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): 1.57E-005 Pa (1.18E-007 mm Hg) Log Koa (Koawin est ): 16.042 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.191 Octanol/air (Koa) model: 2.7E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.873 Mackay model : 0.938 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 450.1233 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.109 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.906 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5475 Log Koc: 3.738 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.155 (BCF = 142.8) log Kow used: 3.71 (estimated) Volatilization from Water: Henry LC: 1.14E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.884E+010 hours (4.118E+009 days) Half-Life from Model Lake : 1.078E+012 hours (4.493E+010 days) Removal In Wastewater Treatment: Total removal: 18.76 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.53 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 5.94e-007 0.57 1000 Water 8.87 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.3 1.3e+004 0 Persistence Time: 2.87e+003 hr
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