- 1 of 1 defined stereocentres
2,5-Dioxo-1-pyrrolidinyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-3-[(3-nitro-2-pyridinyl)disulfanyl]-L-alaninate
CC(C)(C)OC(=O)N[C@@H](CSSc1c(cccn1)[N+](=O)[O-])C(=O)ON2C(=O)CCC2=O
InChI=1S/C17H20N4O8S2/c1-17(2,3)28-16(25)19-10(15(24)29-20-12(22)6-7-13(20)23)9-30-31-14-11(21(26)27)5-4-8-18-14/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,25)/t10-/m0/s1
DDBQOWBWRJCDEQ-JTQLQIEISA-N
CSID:113109, http://www.chemspider.com/Chemical-Structure.113109.html (accessed 01:23, Mar 29, 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) = 0.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 644.74 (Adapted Stein & Brown method) Melting Pt (deg C): 280.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.45E-015 (Modified Grain method) Subcooled liquid VP: 4.93E-012 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): 15.82 log Kow used: 0.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14619 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.928E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.15 (KowWin est) Log Kaw used: -17.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.334 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0414 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5124 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0791 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8264 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0240 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): 6.57E-010 Pa (4.93E-012 mm Hg) Log Koa (Koawin est ): 17.334 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.56E+003 Octanol/air (Koa) model: 5.3E+004 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 = 261.5056 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.449 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 : 5209 Log Koc: 3.717 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.916E+003 L/mol-sec Kb Half-Life at pH 8: 2.350 minutes Kb Half-Life at pH 7: 23.499 minutes Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.15 (estimated) Volatilization from Water: Henry LC: 1.6E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.954E+015 hours (3.314E+014 days) Half-Life from Model Lake : 8.677E+016 hours (3.615E+015 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 5.14e-007 0.982 1000 Water 52.9 4.32e+003 1000 Soil 47 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.54e+003 hr
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