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2-Methyl-2-propanyl 6-hydroxy-3,4-dihydro-2(1H)-isoquinolinecarboxylate
CC(C)(C)OC(=O)N1CCC2=C(C1)C=CC(=C2)O
InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-7-6-10-8-12(16)5-4-11(10)9-15/h4-5,8,16H,6-7,9H2,1-3H3
IVHHZZKGSYGTKZ-UHFFFAOYSA-N
CSID:8236177, http://www.chemspider.com/Chemical-Structure.8236177.html (accessed 15:03, May 21, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 348.70 (Adapted Stein & Brown method) Melting Pt (deg C): 124.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.92E-006 (Modified Grain method) Subcooled liquid VP: 3.8E-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): 115.5 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1061.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.82E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.113E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -10.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.518 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6949 Biowin2 (Non-Linear Model) : 0.5598 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3709 (weeks-months) Biowin4 (Primary Survey Model) : 3.4994 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0070 Biowin6 (MITI Non-Linear Model): 0.0493 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1916 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): 0.00507 Pa (3.8E-005 mm Hg) Log Koa (Koawin est ): 13.518 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000592 Octanol/air (Koa) model: 8.09 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0209 Mackay model : 0.0452 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.0046 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.061 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0331 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6160 Log Koc: 3.790 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 = 1.910 (BCF = 81.34) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 1.82E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.079E+008 hours (2.116E+007 days) Half-Life from Model Lake : 5.541E+009 hours (2.309E+008 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 1.39e-005 2.12 1000 Water 11.8 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.659 8.1e+003 0 Persistence Time: 1.83e+003 hr
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