Try beta.chemspider
5-(1-Pyrrolidinylsulfonyl)indoline
C1CCN(C1)S(=O)(=O)C2=CC3=C(C=C2)NCC3
InChI=1S/C12H16N2O2S/c15-17(16,14-7-1-2-8-14)11-3-4-12-10(9-11)5-6-13-12/h3-4,9,13H,1-2,5-8H2
WSDYMOFKGXULNK-UHFFFAOYSA-N
CSID:5419790, http://www.chemspider.com/Chemical-Structure.5419790.html (accessed 02:28, Jul 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) = 1.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.58 (Adapted Stein & Brown method) Melting Pt (deg C): 161.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.58E-007 (Modified Grain method) Subcooled liquid VP: 1.41E-005 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): 1.577e+004 log Kow used: 1.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1464e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.78E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.175E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.37 (KowWin est) Log Kaw used: -6.627 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.997 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7812 Biowin2 (Non-Linear Model) : 0.6308 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6660 (weeks-months) Biowin4 (Primary Survey Model) : 3.5270 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1317 Biowin6 (MITI Non-Linear Model): 0.0282 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0727 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): 0.00188 Pa (1.41E-005 mm Hg) Log Koa (Koawin est ): 7.997 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0016 Octanol/air (Koa) model: 2.44E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0545 Mackay model : 0.113 Octanol/air (Koa) model: 0.00195 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 271.0173 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.416 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.947500 E-17 cm3/molecule-sec Half-Life = 0.588 Days (at 7E11 mol/cm3) Half-Life = 14.123 Hrs Fraction sorbed to airborne particulates (phi): 0.0839 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2277 Log Koc: 3.357 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 = 0.356 (BCF = 2.27) log Kow used: 1.37 (estimated) Volatilization from Water: Henry LC: 5.78E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.609E+005 hours (6704 days) Half-Life from Model Lake : 1.755E+006 hours (7.315E+004 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.0341 0.888 1000 Water 39.5 900 1000 Soil 60.4 1.8e+003 1000 Sediment 0.0935 8.1e+003 0 Persistence Time: 833 hr
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