Try beta.chemspider
2-[(6,7-Dimethoxy-1-methyl-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]benzoic acid
CC1c2cc(c(cc2CCN1C(=O)c3ccccc3C(=O)O)OC)OC
InChI=1S/C20H21NO5/c1-12-16-11-18(26-3)17(25-2)10-13(16)8-9-21(12)19(22)14-6-4-5-7-15(14)20(23)24/h4-7,10-12H,8-9H2,1-3H3,(H,23,24)
ULONVOZYUKMSTK-UHFFFAOYSA-N
CSID:2091145, http://www.chemspider.com/Chemical-Structure.2091145.html (accessed 13:12, Apr 25, 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) = 2.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.10 (Adapted Stein & Brown method) Melting Pt (deg C): 220.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.82E-011 (Modified Grain method) Subcooled liquid VP: 1.07E-008 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): 44.45 log Kow used: 2.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6743 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.92E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.279E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.47 (KowWin est) Log Kaw used: -14.795 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.265 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2839 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2564 (weeks-months) Biowin4 (Primary Survey Model) : 3.6339 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5537 Biowin6 (MITI Non-Linear Model): 0.3533 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1302 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): 1.43E-006 Pa (1.07E-008 mm Hg) Log Koa (Koawin est ): 17.265 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1 Octanol/air (Koa) model: 4.52E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.2655 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.471 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 588.3 Log Koc: 2.770 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.47 (estimated) Volatilization from Water: Henry LC: 3.92E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.816E+013 hours (1.173E+012 days) Half-Life from Model Lake : 3.072E+014 hours (1.28E+013 days) Removal In Wastewater Treatment: Total removal: 3.01 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.91 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 3.95e-008 2.94 1000 Water 16.3 900 1000 Soil 83.5 1.8e+003 1000 Sediment 0.127 8.1e+003 0 Persistence Time: 1.64e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight