Try beta.chemspider
Methyl 3-{[(4-cyclohexyl-1-piperazinyl)acetyl]amino}-6-methoxy-1H-indole-2-carboxylate
COc1ccc2c(c1)[nH]c(c2NC(=O)CN3CCN(CC3)C4CCCCC4)C(=O)OC
InChI=1S/C23H32N4O4/c1-30-17-8-9-18-19(14-17)24-22(23(29)31-2)21(18)25-20(28)15-26-10-12-27(13-11-26)16-6-4-3-5-7-16/h8-9,14,16,24H,3-7,10-13,15H2,1-2H3,(H,25,28)
SWRYJJYDYFBNFI-UHFFFAOYSA-N
CSID:1505754, http://www.chemspider.com/Chemical-Structure.1505754.html (accessed 16:05, May 12, 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) = 2.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.62 (Adapted Stein & Brown method) Melting Pt (deg C): 268.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.15E-014 (Modified Grain method) Subcooled liquid VP: 2.4E-011 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): 13.83 log Kow used: 2.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7485.2 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 : 2.02E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.100E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.54 (KowWin est) Log Kaw used: -19.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.623 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6493 Biowin2 (Non-Linear Model) : 0.8171 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7704 (months ) Biowin4 (Primary Survey Model) : 3.1650 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1981 Biowin6 (MITI Non-Linear Model): 0.0173 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9917 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): 3.2E-009 Pa (2.4E-011 mm Hg) Log Koa (Koawin est ): 21.623 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 937 Octanol/air (Koa) model: 1.03E+009 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 = 416.6589 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.483 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 : 2.739E+004 Log Koc: 4.438 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 = 1.254 (BCF = 17.96) log Kow used: 2.54 (estimated) Volatilization from Water: Henry LC: 2.02E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6E+017 hours (2.5E+016 days) Half-Life from Model Lake : 6.546E+018 hours (2.727E+017 days) Removal In Wastewater Treatment: Total removal: 3.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.11 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 7.93e-010 0.616 1000 Water 14.2 1.44e+003 1000 Soil 85.7 2.88e+003 1000 Sediment 0.131 1.3e+004 0 Persistence Time: 2.4e+003 hr
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