Try beta.chemspider
N-[2-(Diethylamino)ethyl]-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinecarboxamide
CCN(CC)CCNC(=O)C1c2cc(c(cc2C(=O)N(C1c3ccc(cc3)OC)C)OC)OC
InChI=1S/C26H35N3O5/c1-7-29(8-2)14-13-27-25(30)23-19-15-21(33-5)22(34-6)16-20(19)26(31)28(3)24(23)17-9-11-18(32-4)12-10-17/h9-12,15-16,23-24H,7-8,13-14H2,1-6H3,(H,27,30)
YHGXJEDBWKISBP-UHFFFAOYSA-N
CSID:4243650, http://www.chemspider.com/Chemical-Structure.4243650.html (accessed 05:13, Apr 26, 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) = 1.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.97 (Adapted Stein & Brown method) Melting Pt (deg C): 281.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.86E-015 (Modified Grain method) Subcooled liquid VP: 4.05E-012 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): 48.1 log Kow used: 1.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.266 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.32E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.528E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.60 (KowWin est) Log Kaw used: -17.663 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.263 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1894 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5490 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4559 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2992 Biowin6 (MITI Non-Linear Model): 0.0452 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8348 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): 5.4E-010 Pa (4.05E-012 mm Hg) Log Koa (Koawin est ): 19.263 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.56E+003 Octanol/air (Koa) model: 4.5E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 221.5642 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.579 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.978E+005 Log Koc: 5.296 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 = 0.533 (BCF = 3.408) log Kow used: 1.60 (estimated) Volatilization from Water: Henry LC: 5.32E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.385E+016 hours (9.937E+014 days) Half-Life from Model Lake : 2.602E+017 hours (1.084E+016 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 1.47e-007 1.16 1000 Water 34.7 4.32e+003 1000 Soil 65.2 8.64e+003 1000 Sediment 0.0966 3.89e+004 0 Persistence Time: 2.2e+003 hr
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