N-(2-{4-[(2,4-Dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy}ethyl)-5-(1,2-dithiolan-3-yl)pentanamide
C1CSSC1CCCCC(=O)NCCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3
InChI=1S/C20H26N2O4S3/c23-18(4-2-1-3-16-9-12-27-29-16)21-10-11-26-15-7-5-14(6-8-15)13-17-19(24)22-20(25)28-17/h5-8,16-17H,1-4,9-13H2,(H,21,23)(H,22,24,25)
VDWFJOXRKJFJMP-UHFFFAOYSA-N
CSID:8131222, http://www.chemspider.com/Chemical-Structure.8131222.html (accessed 21:05, Nov 30, 2023)
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) = 4.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 770.86 (Adapted Stein & Brown method) Melting Pt (deg C): 339.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.48E-019 (Modified Grain method) Subcooled liquid VP: 2.04E-015 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): 0.3718 log Kow used: 4.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.35843 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.817E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.18 (KowWin est) Log Kaw used: -14.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.523 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9278 Biowin2 (Non-Linear Model) : 0.8879 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0073 (months ) Biowin4 (Primary Survey Model) : 3.4058 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0195 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0625 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): 2.72E-013 Pa (2.04E-015 mm Hg) Log Koa (Koawin est ): 18.523 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.1E+007 Octanol/air (Koa) model: 8.18E+005 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 = 326.8071 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.565 Min 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 : 5.065E+004 Log Koc: 4.705 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 = 2.522 (BCF = 332.8) log Kow used: 4.18 (estimated) Volatilization from Water: Henry LC: 1.11E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.125E+013 hours (4.686E+011 days) Half-Life from Model Lake : 1.227E+014 hours (5.112E+012 days) Removal In Wastewater Treatment: Total removal: 38.89 percent Total biodegradation: 0.39 percent Total sludge adsorption: 38.50 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 0.0201 0.786 1000 Water 12.6 1.44e+003 1000 Soil 81.5 2.88e+003 1000 Sediment 5.86 1.3e+004 0 Persistence Time: 1.76e+003 hr
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