2-{2-[(4-Bromophenyl)sulfanyl]ethyl}-1H-isoindole-1,3(2H)-dione
c1ccc2c(c1)C(=O)N(C2=O)CCSc3ccc(cc3)Br
InChI=1S/C16H12BrNO2S/c17-11-5-7-12(8-6-11)21-10-9-18-15(19)13-3-1-2-4-14(13)16(18)20/h1-8H,9-10H2
AOAANLYSLQXINV-UHFFFAOYSA-N
CSID:1216172, http://www.chemspider.com/Chemical-Structure.1216172.html (accessed 22:20, Mar 28, 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) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.57 (Adapted Stein & Brown method) Melting Pt (deg C): 227.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.91E-011 (Modified Grain method) Subcooled liquid VP: 4.32E-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): 0.5566 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18726 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.492E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (KowWin est) Log Kaw used: -8.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.635 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4648 Biowin2 (Non-Linear Model) : 0.0216 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2627 (weeks-months) Biowin4 (Primary Survey Model) : 3.1716 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0342 Biowin6 (MITI Non-Linear Model): 0.0099 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1246 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): 5.76E-007 Pa (4.32E-009 mm Hg) Log Koa (Koawin est ): 13.635 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.21 Octanol/air (Koa) model: 10.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.0231 E-12 cm3/molecule-sec Half-Life = 0.324 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.887 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3191 Log Koc: 3.504 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 = 2.882 (BCF = 761.3) log Kow used: 4.65 (estimated) Volatilization from Water: Henry LC: 2.53E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.404E+007 hours (1.835E+006 days) Half-Life from Model Lake : 4.805E+008 hours (2.002E+007 days) Removal In Wastewater Treatment: Total removal: 63.62 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.05 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 0.0406 7.77 1000 Water 10.3 900 1000 Soil 78.8 1.8e+003 1000 Sediment 10.8 8.1e+003 0 Persistence Time: 1.86e+003 hr
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