Try beta.chemspider
1-(2-Bromobenzyl)-3-(methylsulfanyl)-3a-(phenylsulfanyl)-1,3,3a,4,5,6-hexahydro-2H-indol-2-one
Brc1ccccc1CN4/C3=C/CCCC3(Sc2ccccc2)C(SC)C4=O
InChI=1S/C22H22BrNOS2/c1-26-20-21(25)24(15-16-9-5-6-12-18(16)23)19-13-7-8-14-22(19,20)27-17-10-3-2-4-11-17/h2-6,9-13,20H,7-8,14-15H2,1H3
CEWTXZAJOMOQKN-UHFFFAOYSA-N
CSID:9320091, http://www.chemspider.com/Chemical-Structure.9320091.html (accessed 14:12, Jul 15, 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) = 6.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.99 (Adapted Stein & Brown method) Melting Pt (deg C): 239.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.66E-012 (Modified Grain method) Subcooled liquid VP: 9.63E-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): 0.007079 log Kow used: 6.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016454 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.81E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.988E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.16 (KowWin est) Log Kaw used: -11.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.784 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5723 Biowin2 (Non-Linear Model) : 0.0801 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8013 (months ) Biowin4 (Primary Survey Model) : 3.0868 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2002 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1877 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): 1.28E-007 Pa (9.63E-010 mm Hg) Log Koa (Koawin est ): 17.784 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.4 Octanol/air (Koa) model: 1.49E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.7052 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.275 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.613E+006 Log Koc: 6.558 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 = 4.040 (BCF = 1.097e+004) log Kow used: 6.16 (estimated) Volatilization from Water: Henry LC: 5.81E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.162E+010 hours (9.01E+008 days) Half-Life from Model Lake : 2.359E+011 hours (9.829E+009 days) Removal In Wastewater Treatment: Total removal: 92.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.96 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 0.000211 2.31 1000 Water 2.06 1.44e+003 1000 Soil 48 2.88e+003 1000 Sediment 49.9 1.3e+004 0 Persistence Time: 5.45e+003 hr
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