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5-Ethyl-N-[2-(1-methyl-2,3-dihydro-1H-indol-5-yl)-2-(1-pyrrolidinyl)ethyl]-2-thiophenesulfonamide
CCc1ccc(s1)S(=O)(=O)NCC(c2ccc3c(c2)CCN3C)N4CCCC4
InChI=1S/C21H29N3O2S2/c1-3-18-7-9-21(27-18)28(25,26)22-15-20(24-11-4-5-12-24)16-6-8-19-17(14-16)10-13-23(19)2/h6-9,14,20,22H,3-5,10-13,15H2,1-2H3
OEWJHUJYGBVXRE-UHFFFAOYSA-N
CSID:20744458, http://www.chemspider.com/Chemical-Structure.20744458.html (accessed 09:06, Jul 5, 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) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.83 (Adapted Stein & Brown method) Melting Pt (deg C): 231.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-011 (Modified Grain method) Subcooled liquid VP: 2.51E-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): 3.325 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.559 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.491E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -11.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.526 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2466 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6126 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5293 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6370 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7345 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): 3.35E-007 Pa (2.51E-009 mm Hg) Log Koa (Koawin est ): 15.526 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.96 Octanol/air (Koa) model: 824 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 324.2990 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.747 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.324E+005 Log Koc: 5.366 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.772 (BCF = 591) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 2.36E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.082E+009 hours (2.117E+008 days) Half-Life from Model Lake : 5.544E+010 hours (2.31E+009 days) Removal In Wastewater Treatment: Total removal: 56.55 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 0.792 1000 Water 3.62 4.32e+003 1000 Soil 90.7 8.64e+003 1000 Sediment 5.65 3.89e+004 0 Persistence Time: 8.43e+003 hr
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