Try beta.chemspider
- 1 of 1 defined stereocentres
[(3S)-2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-3-isoquinolinyl]acetic acid
CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1CC(=O)O
InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-10-12-7-5-4-6-11(12)8-13(17)9-14(18)19/h4-7,13H,8-10H2,1-3H3,(H,18,19)/t13-/m0/s1
ZQBQAMXKTHNSQM-ZDUSSCGKSA-N
CSID:2042342, http://www.chemspider.com/Chemical-Structure.2042342.html (accessed 18:02, May 1, 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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.54 (Adapted Stein & Brown method) Melting Pt (deg C): 163.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.42E-007 (Modified Grain method) Subcooled liquid VP: 6.45E-006 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): 32.32 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 121.93 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.870E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.54 (KowWin est) Log Kaw used: -11.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.690 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6318 Biowin2 (Non-Linear Model) : 0.3493 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5863 (weeks-months) Biowin4 (Primary Survey Model) : 3.7846 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0352 Biowin6 (MITI Non-Linear Model): 0.0341 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0045 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): 0.00086 Pa (6.45E-006 mm Hg) Log Koa (Koawin est ): 14.690 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00349 Octanol/air (Koa) model: 120 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.112 Mackay model : 0.218 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.6528 E-12 cm3/molecule-sec Half-Life = 0.263 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.157 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.165 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 614.3 Log Koc: 2.788 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.774E-014 L/mol-sec Kb Half-Life at pH 8: 3.804E+011 years Kb Half-Life at pH 7: 3.804E+012 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.54 (estimated) Volatilization from Water: Henry LC: 1.73E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.777E+009 hours (2.407E+008 days) Half-Life from Model Lake : 6.302E+010 hours (2.626E+009 days) Removal In Wastewater Treatment: Total removal: 13.97 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.78 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 1.48e-006 6.31 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.92 8.1e+003 0 Persistence Time: 1.84e+003 hr
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