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- 1 of 1 defined stereocentres
2-Methyl-2-propanyl (2R)-2-(aminomethyl)-3,4-dihydro-1(2H)-quinolinecarboxylate
O=C(OC(C)(C)C)N2c1ccccc1CC[C@@H]2CN
InChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-12(10-16)9-8-11-6-4-5-7-13(11)17/h4-7,12H,8-10,16H2,1-3H3/t12-/m1/s1
KWPOCVIPRLCCHW-GFCCVEGCSA-N
CSID:5485735, http://www.chemspider.com/Chemical-Structure.5485735.html (accessed 05:24, Jun 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.87 (Adapted Stein & Brown method) Melting Pt (deg C): 129.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-005 (Modified Grain method) Subcooled liquid VP: 0.000113 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): 133.6 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 136.77 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 : 9.23E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.661E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -8.423 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.153 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7268 Biowin2 (Non-Linear Model) : 0.5638 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3102 (weeks-months) Biowin4 (Primary Survey Model) : 3.4842 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0491 Biowin6 (MITI Non-Linear Model): 0.0275 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1177 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): 0.0151 Pa (0.000113 mm Hg) Log Koa (Koawin est ): 12.153 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000199 Octanol/air (Koa) model: 0.349 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00714 Mackay model : 0.0157 Octanol/air (Koa) model: 0.965 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.8877 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.785 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0114 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2073 Log Koc: 3.317 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.118E-025 L/mol-sec Kb Half-Life at pH 8: 2.409E+022 years Kb Half-Life at pH 7: 2.409E+023 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.174 (BCF = 149.2) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 9.23E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.027E+007 hours (4.281E+005 days) Half-Life from Model Lake : 1.121E+008 hours (4.67E+006 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 0.000679 3.57 1000 Water 11.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 1.41 8.1e+003 0 Persistence Time: 1.85e+003 hr
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