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Ethyl 4-[(N,N-dicyclohexylglycyl)amino]-5-methoxy-1,2-dimethyl-1H-indole-3-carboxylate
CCOC(=O)c1c(n(c2c1c(c(cc2)OC)NC(=O)CN(C3CCCCC3)C4CCCCC4)C)C
InChI=1S/C28H41N3O4/c1-5-35-28(33)25-19(2)30(3)22-16-17-23(34-4)27(26(22)25)29-24(32)18-31(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h16-17,20-21H,5-15,18H2,1-4H3,(H,29,32)
GEDBXRWJEZQUKK-UHFFFAOYSA-N
CSID:2753115, http://www.chemspider.com/Chemical-Structure.2753115.html (accessed 10:28, May 4, 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) = 6.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.22 (Adapted Stein & Brown method) Melting Pt (deg C): 276.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-014 (Modified Grain method) Subcooled liquid VP: 8.27E-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): 0.004228 log Kow used: 6.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.52411 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 : 3.95E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.107E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.25 (KowWin est) Log Kaw used: -13.792 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.042 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8829 Biowin2 (Non-Linear Model) : 0.9711 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8286 (months ) Biowin4 (Primary Survey Model) : 3.3049 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2341 Biowin6 (MITI Non-Linear Model): 0.0171 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3274 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): 1.1E-009 Pa (8.27E-012 mm Hg) Log Koa (Koawin est ): 20.042 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.72E+003 Octanol/air (Koa) model: 2.7E+007 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 = 343.9999 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.387 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 : 1.281E+005 Log Koc: 5.108 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.109 (BCF = 1.285e+004) log Kow used: 6.25 (estimated) Volatilization from Water: Henry LC: 3.95E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.26E+012 hours (1.358E+011 days) Half-Life from Model Lake : 3.556E+013 hours (1.482E+012 days) Removal In Wastewater Treatment: Total removal: 92.97 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.20 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 0.000198 0.746 1000 Water 1.91 1.44e+003 1000 Soil 46.8 2.88e+003 1000 Sediment 51.3 1.3e+004 0 Persistence Time: 5.54e+003 hr
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