Try beta.chemspider
2-(Diethylamino)ethyl 6-bromo-5-methoxy-1-methyl-2-(1-piperidinylmethyl)-1H-indole-3-carboxylate
CCN(CC)CCOC(=O)c1c2cc(c(cc2n(c1CN3CCCCC3)C)Br)OC
InChI=1S/C23H34BrN3O3/c1-5-26(6-2)12-13-30-23(28)22-17-14-21(29-4)18(24)15-19(17)25(3)20(22)16-27-10-8-7-9-11-27/h14-15H,5-13,16H2,1-4H3
MUYRAGAZBFYJIG-UHFFFAOYSA-N
CSID:4461067, http://www.chemspider.com/Chemical-Structure.4461067.html (accessed 04:43, Apr 29, 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) = 4.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.43 (Adapted Stein & Brown method) Melting Pt (deg C): 224.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.86E-011 (Modified Grain method) Subcooled liquid VP: 6.58E-009 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): 0.7074 log Kow used: 4.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.227 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 : 1.88E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.343E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.85 (KowWin est) Log Kaw used: -13.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.964 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3040 Biowin2 (Non-Linear Model) : 0.0263 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5739 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7311 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0776 Biowin6 (MITI Non-Linear Model): 0.0094 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9763 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): 8.77E-007 Pa (6.58E-009 mm Hg) Log Koa (Koawin est ): 17.964 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.42 Octanol/air (Koa) model: 2.26E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 292.5071 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.328 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.294E+005 Log Koc: 5.633 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.004E-002 L/mol-sec Kb Half-Life at pH 8: 160.318 days Kb Half-Life at pH 7: 4.389 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.031 (BCF = 1075) log Kow used: 4.85 (estimated) Volatilization from Water: Henry LC: 1.88E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.826E+011 hours (2.844E+010 days) Half-Life from Model Lake : 7.447E+012 hours (3.103E+011 days) Removal In Wastewater Treatment: Total removal: 72.39 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.75 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 5.62e-007 0.878 1000 Water 3.14 4.32e+003 1000 Soil 86 8.64e+003 1000 Sediment 10.9 3.89e+004 0 Persistence Time: 9.13e+003 hr
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