Try beta.chemspider
- 1 of 1 defined stereocentres
1-Methyl-5-{[(2S)-2-(phenoxymethyl)-1-pyrrolidinyl]sulfonyl}-1H-indole-2,3-dione
CN1c2ccc(cc2C(=O)C1=O)S(=O)(=O)N3CCC[C@H]3COc4ccccc4
InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1
PFAYCUAUBOGVDX-AWEZNQCLSA-N
CSID:4450922, http://www.chemspider.com/Chemical-Structure.4450922.html (accessed 20:18, Apr 26, 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) = 1.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.00 (Adapted Stein & Brown method) Melting Pt (deg C): 252.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.08E-013 (Modified Grain method) Subcooled liquid VP: 1.81E-010 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): 6.944 log Kow used: 1.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.244 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.63E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.613E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.86 (KowWin est) Log Kaw used: -13.506 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.366 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0271 Biowin2 (Non-Linear Model) : 0.9831 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2239 (months ) Biowin4 (Primary Survey Model) : 3.5574 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0299 Biowin6 (MITI Non-Linear Model): 0.0079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4732 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): 2.41E-008 Pa (1.81E-010 mm Hg) Log Koa (Koawin est ): 15.366 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 124 Octanol/air (Koa) model: 570 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 = 89.8452 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.429 Hrs 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 : 448.1 Log Koc: 2.651 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 = 0.734 (BCF = 5.423) log Kow used: 1.86 (estimated) Volatilization from Water: Henry LC: 7.63E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.536E+012 hours (6.398E+010 days) Half-Life from Model Lake : 1.675E+013 hours (6.98E+011 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.04 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 4.93e-005 2.86 1000 Water 26.3 1.44e+003 1000 Soil 73.6 2.88e+003 1000 Sediment 0.0891 1.3e+004 0 Persistence Time: 1.76e+003 hr
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