Try beta.chemspider
2-Methyl-2-propanyl 7-amino-3,4-dihydro-2(1H)-isoquinolinecarboxylate
CC(C)(C)OC(=O)N1CCc2ccc(cc2C1)N
InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-7-6-10-4-5-12(15)8-11(10)9-16/h4-5,8H,6-7,9,15H2,1-3H3
AGRBXKCSGCUXST-UHFFFAOYSA-N
CSID:10813439, http://www.chemspider.com/Chemical-Structure.10813439.html (accessed 02:24, Apr 24, 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) = 2.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 356.44 (Adapted Stein & Brown method) Melting Pt (deg C): 132.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.85E-006 (Modified Grain method) Subcooled liquid VP: 9.28E-005 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): 72.64 log Kow used: 2.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 437.97 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.20E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.531E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.95 (KowWin est) Log Kaw used: -9.596 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.546 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3459 Biowin2 (Non-Linear Model) : 0.0717 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1818 (months ) Biowin4 (Primary Survey Model) : 3.3527 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2260 Biowin6 (MITI Non-Linear Model): 0.0095 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5501 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): 0.0124 Pa (9.28E-005 mm Hg) Log Koa (Koawin est ): 12.546 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000242 Octanol/air (Koa) model: 0.863 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00868 Mackay model : 0.019 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 219.9718 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.583 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0139 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1029 Log Koc: 3.013 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.190E-013 L/mol-sec Kb Half-Life at pH 8: 1.846E+011 years Kb Half-Life at pH 7: 1.846E+012 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.574 (BCF = 37.49) log Kow used: 2.95 (estimated) Volatilization from Water: Henry LC: 6.2E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.488E+008 hours (6.2E+006 days) Half-Life from Model Lake : 1.623E+009 hours (6.764E+007 days) Removal In Wastewater Treatment: Total removal: 5.29 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.17 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 3.21e-005 1.17 1000 Water 11 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 0.244 1.3e+004 0 Persistence Time: 2.66e+003 hr
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