Try beta.chemspider
Methyl 3-({[4-(2-hydroxyethyl)-1-piperazinyl]acetyl}amino)-5,6-dimethoxy-1H-indole-2-carboxylate
COc1cc2c(cc1OC)[nH]c(c2NC(=O)CN3CCN(CC3)CCO)C(=O)OC
InChI=1S/C20H28N4O6/c1-28-15-10-13-14(11-16(15)29-2)21-19(20(27)30-3)18(13)22-17(26)12-24-6-4-23(5-7-24)8-9-25/h10-11,21,25H,4-9,12H2,1-3H3,(H,22,26)
BNRPSUDKGSZLCT-UHFFFAOYSA-N
CSID:1479336, http://www.chemspider.com/Chemical-Structure.1479336.html (accessed 22:46, May 17, 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) = -1.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.14 (Adapted Stein & Brown method) Melting Pt (deg C): 275.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.12E-017 (Modified Grain method) Subcooled liquid VP: 1.22E-014 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): 1055 log Kow used: -1.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 3.19E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.112E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.14 (KowWin est) Log Kaw used: -24.885 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.745 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9437 Biowin2 (Non-Linear Model) : 0.9932 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8901 (months ) Biowin4 (Primary Survey Model) : 3.3832 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5584 Biowin6 (MITI Non-Linear Model): 0.1446 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0525 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): 1.63E-012 Pa (1.22E-014 mm Hg) Log Koa (Koawin est ): 23.745 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84E+006 Octanol/air (Koa) model: 1.36E+011 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 = 397.9725 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.351 Min 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 : 458.7 Log Koc: 2.662 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 = 0.500 (BCF = 3.162) log Kow used: -1.14 (estimated) Volatilization from Water: Henry LC: 3.19E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.763E+023 hours (1.568E+022 days) Half-Life from Model Lake : 4.106E+024 hours (1.711E+023 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 5.28e-012 0.645 1000 Water 49.5 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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