Try beta.chemspider
Methyl 5-chloro-3-{[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)acetyl]amino}-1H-indole-2-carboxylate
COc1cc2c(cc1OC)CN(CC2)CC(=O)Nc3c4cc(ccc4[nH]c3C(=O)OC)Cl
InChI=1S/C23H24ClN3O5/c1-30-18-8-13-6-7-27(11-14(13)9-19(18)31-2)12-20(28)26-21-16-10-15(24)4-5-17(16)25-22(21)23(29)32-3/h4-5,8-10,25H,6-7,11-12H2,1-3H3,(H,26,28)
IIRQDZZXQIKGIV-UHFFFAOYSA-N
CSID:573676, http://www.chemspider.com/Chemical-Structure.573676.html (accessed 02:02, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 643.03 (Adapted Stein & Brown method) Melting Pt (deg C): 279.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.46E-015 (Modified Grain method) Subcooled liquid VP: 5.47E-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): 5.265 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.223 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 : 6.59E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.682E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -18.570 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.380 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8447 Biowin2 (Non-Linear Model) : 0.9839 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6207 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2538 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1321 Biowin6 (MITI Non-Linear Model): 0.0090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6200 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): 7.29E-010 Pa (5.47E-012 mm Hg) Log Koa (Koawin est ): 21.380 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.11E+003 Octanol/air (Koa) model: 5.89E+008 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 = 185.1787 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.693 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 : 1.114E+005 Log Koc: 5.047 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.466 (BCF = 29.21) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 6.59E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.901E+017 hours (7.922E+015 days) Half-Life from Model Lake : 2.074E+018 hours (8.642E+016 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 4.96e-009 1.39 1000 Water 8.35 4.32e+003 1000 Soil 91.5 8.64e+003 1000 Sediment 0.148 3.89e+004 0 Persistence Time: 5.87e+003 hr
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