5-Isopropyl-1-[(2,3,5,6-tetramethylphenyl)sulfonyl]-2-thioxo-4-imidazolidinone
Cc1cc(c(c(c1C)S(=O)(=O)N2C(C(=O)NC2=S)C(C)C)C)C
InChI=1S/C16H22N2O3S2/c1-8(2)13-15(19)17-16(22)18(13)23(20,21)14-11(5)9(3)7-10(4)12(14)6/h7-8,13H,1-6H3,(H,17,19,22)
HFNQJMCCQNSADR-UHFFFAOYSA-N
CSID:3609079, http://www.chemspider.com/Chemical-Structure.3609079.html (accessed 01:05, Apr 20, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.79 (Adapted Stein & Brown method) Melting Pt (deg C): 246.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-012 (Modified Grain method) Subcooled liquid VP: 3.76E-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): 7.543 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015745 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.16E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.152E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -6.889 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.269 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0076 Biowin2 (Non-Linear Model) : 0.9514 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0622 (months ) Biowin4 (Primary Survey Model) : 3.2676 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0792 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5999 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): 5.01E-008 Pa (3.76E-010 mm Hg) Log Koa (Koawin est ): 10.269 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 59.8 Octanol/air (Koa) model: 0.00456 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.267 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.8659 E-12 cm3/molecule-sec Half-Life = 0.371 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.446 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 : 1856 Log Koc: 3.269 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 = 1.903 (BCF = 80.05) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 3.16E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.488E+005 hours (1.454E+004 days) Half-Life from Model Lake : 3.806E+006 hours (1.586E+005 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 0.149 8.89 1000 Water 12.8 1.44e+003 1000 Soil 86.3 2.88e+003 1000 Sediment 0.813 1.3e+004 0 Persistence Time: 1.89e+003 hr
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