6,7-Diethoxy-2-{[(2-methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-1-isoquinolinecarboxylic acid
CCOc1cc2c(cc1OCC)C(N(CC2)C(=O)OC(C)(C)C)C(=O)O
InChI=1S/C19H27NO6/c1-6-24-14-10-12-8-9-20(18(23)26-19(3,4)5)16(17(21)22)13(12)11-15(14)25-7-2/h10-11,16H,6-9H2,1-5H3,(H,21,22)
SAPMPDOZKGZFPT-UHFFFAOYSA-N
CSID:16497904, http://www.chemspider.com/Chemical-Structure.16497904.html (accessed 04:10, Apr 20, 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) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.45 (Adapted Stein & Brown method) Melting Pt (deg C): 195.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.66E-009 (Modified Grain method) Subcooled liquid VP: 2.27E-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): 8.96 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.8334 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.964E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -12.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.864 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8604 Biowin2 (Non-Linear Model) : 0.9439 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3063 (weeks-months) Biowin4 (Primary Survey Model) : 3.8320 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2923 Biowin6 (MITI Non-Linear Model): 0.1353 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2992 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): 3.03E-005 Pa (2.27E-007 mm Hg) Log Koa (Koawin est ): 15.864 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0991 Octanol/air (Koa) model: 1.79E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.782 Mackay model : 0.888 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.3673 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.390 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.835 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 610.7 Log Koc: 2.786 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 = 0.500 (BCF = 3.162) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 1.6E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.995E+010 hours (2.915E+009 days) Half-Life from Model Lake : 7.631E+011 hours (3.18E+010 days) Removal In Wastewater Treatment: Total removal: 17.82 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 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 7.13e-007 2.78 1000 Water 11.3 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.26 8.1e+003 0 Persistence Time: 1.86e+003 hr
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