Try beta.chemspider
Methyl 1,2,3,4-tetrahydro-3-isoquinolinecarboxylate
COC(=O)C1Cc2ccccc2CN1
InChI=1S/C11H13NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-5,10,12H,6-7H2,1H3
YTNGWXICCHJHKA-UHFFFAOYSA-N
CSID:3873085, http://www.chemspider.com/Chemical-Structure.3873085.html (accessed 08:38, Jun 5, 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) = 1.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 298.37 (Adapted Stein & Brown method) Melting Pt (deg C): 80.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000626 (Modified Grain method) Subcooled liquid VP: 0.00213 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): 2.924e+004 log Kow used: 1.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20296 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 : 3.10E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.387E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.44 (KowWin est) Log Kaw used: -5.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.337 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0392 Biowin2 (Non-Linear Model) : 0.9977 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8664 (weeks ) Biowin4 (Primary Survey Model) : 3.7755 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4546 Biowin6 (MITI Non-Linear Model): 0.3292 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6343 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): 0.284 Pa (0.00213 mm Hg) Log Koa (Koawin est ): 7.337 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06E-005 Octanol/air (Koa) model: 5.33E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000381 Mackay model : 0.000844 Octanol/air (Koa) model: 0.000426 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.8349 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.495 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000613 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 485.9 Log Koc: 2.687 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.628E-002 L/mol-sec Kb Half-Life at pH 8: 173.333 days Kb Half-Life at pH 7: 4.746 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.407 (BCF = 2.551) log Kow used: 1.44 (estimated) Volatilization from Water: Henry LC: 3.1E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.612E+004 hours (1088 days) Half-Life from Model Lake : 2.85E+005 hours (1.188E+004 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 0.236 2.99 1000 Water 35.7 360 1000 Soil 64 720 1000 Sediment 0.0823 3.24e+003 0 Persistence Time: 448 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight