N-{6-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl}-3-(2-pyridinyldisulfanyl)propanamide
c1ccnc(c1)SSCCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O
InChI=1S/C18H23N3O5S2/c22-14(10-13-27-28-15-6-3-5-12-20-15)19-11-4-1-2-7-18(25)26-21-16(23)8-9-17(21)24/h3,5-6,12H,1-2,4,7-11,13H2,(H,19,22)
QYEAAMBIUQLHFQ-UHFFFAOYSA-N
CSID:138854, http://www.chemspider.com/Chemical-Structure.138854.html (accessed 20:15, Dec 3, 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) = -0.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 684.39 (Adapted Stein & Brown method) Melting Pt (deg C): 298.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.86E-016 (Modified Grain method) Subcooled liquid VP: 4.36E-013 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): 137 log Kow used: -0.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15881 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.61E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.578E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.14 (KowWin est) Log Kaw used: -16.507 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.367 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6005 Biowin2 (Non-Linear Model) : 0.1213 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9904 (months ) Biowin4 (Primary Survey Model) : 3.4205 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0424 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4695 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): 5.81E-011 Pa (4.36E-013 mm Hg) Log Koa (Koawin est ): 16.367 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.16E+004 Octanol/air (Koa) model: 5.71E+003 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 = 289.9616 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.559 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 : 7.693E+004 Log Koc: 4.886 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: -0.14 (estimated) Volatilization from Water: Henry LC: 7.61E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.587E+015 hours (6.613E+013 days) Half-Life from Model Lake : 1.731E+016 hours (7.214E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 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 4.03e-005 0.885 1000 Water 49 1.44e+003 1000 Soil 50.9 2.88e+003 1000 Sediment 0.0959 1.3e+004 0 Persistence Time: 1.18e+003 hr
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