Try beta.chemspider
- 1 of 1 defined stereocentres
Ethyl (1R)-1-(4-hydroxybenzyl)-6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinecarboxylate
O=C(OCC)N2[C@@H](c1c(cc(OC)c(OC)c1)CC2)Cc3ccc(O)cc3
InChI=1S/C21H25NO5/c1-4-27-21(24)22-10-9-15-12-19(25-2)20(26-3)13-17(15)18(22)11-14-5-7-16(23)8-6-14/h5-8,12-13,18,23H,4,9-11H2,1-3H3/t18-/m1/s1
DTULPJDTVILWMN-GOSISDBHSA-N
CSID:5412314, http://www.chemspider.com/Chemical-Structure.5412314.html (accessed 06:21, May 8, 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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.79 (Adapted Stein & Brown method) Melting Pt (deg C): 201.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-010 (Modified Grain method) Subcooled liquid VP: 1.54E-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): 3.791 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8764 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.88E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.694E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -13.800 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.090 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1392 Biowin2 (Non-Linear Model) : 0.9950 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1221 (months ) Biowin4 (Primary Survey Model) : 3.5623 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0169 Biowin6 (MITI Non-Linear Model): 0.0397 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1570 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): 2.05E-006 Pa (1.54E-008 mm Hg) Log Koa (Koawin est ): 18.090 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.46 Octanol/air (Koa) model: 3.02E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 134.1843 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.957 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.027E+005 Log Koc: 5.012 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.430E-016 L/mol-sec Kb Half-Life at pH 8: 1.536E+014 years Kb Half-Life at pH 7: 1.536E+015 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.603 (BCF = 400.6) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 3.88E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.908E+012 hours (1.212E+011 days) Half-Life from Model Lake : 3.173E+013 hours (1.322E+012 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 1.37e-007 1.91 1000 Water 8.08 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 4.87 1.3e+004 0 Persistence Time: 3.01e+003 hr
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