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1-{[4-(2-Pyridinyldisulfanyl)pentanoyl]oxy}-2,5-pyrrolidinedione
O=C2N(OC(=O)CCC(SSc1ncccc1)C)C(=O)CC2
InChI=1S/C14H16N2O4S2/c1-10(21-22-11-4-2-3-9-15-11)5-8-14(19)20-16-12(17)6-7-13(16)18/h2-4,9-10H,5-8H2,1H3
GTBCXYYVWHFQRS-UHFFFAOYSA-N
CSID:9762903, http://www.chemspider.com/Chemical-Structure.9762903.html (accessed 00:45, May 21, 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) = 0.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.74 (Adapted Stein & Brown method) Melting Pt (deg C): 228.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-011 (Modified Grain method) Subcooled liquid VP: 3.59E-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): 180.1 log Kow used: 0.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11122 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.770E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.33 (KowWin est) Log Kaw used: -10.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.605 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4309 Biowin2 (Non-Linear Model) : 0.0304 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2327 (months ) Biowin4 (Primary Survey Model) : 3.3379 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2132 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6620 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): 4.79E-007 Pa (3.59E-009 mm Hg) Log Koa (Koawin est ): 10.605 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.27 Octanol/air (Koa) model: 0.00989 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.442 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 266.4311 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.905 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2601 Log Koc: 3.415 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.047E+003 L/mol-sec Kb Half-Life at pH 8: 1.639 minutes Kb Half-Life at pH 7: 16.392 minutes Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.33 (estimated) Volatilization from Water: Henry LC: 1.3E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.309E+008 hours (3.462E+007 days) Half-Life from Model Lake : 9.065E+009 hours (3.777E+008 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00508 0.964 1000 Water 48.5 1.44e+003 1000 Soil 51.4 2.88e+003 1000 Sediment 0.0963 1.3e+004 0 Persistence Time: 1.14e+003 hr
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