Try beta.chemspider
- 2 of 4 defined stereocentres
2,5-Dioxo-1-({5-[(3aS,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}oxy)-3-pyrrolidinesulfonic acid
C1[C@H]2[C@@H](C(S1)CCCCC(=O)ON3C(=O)CC(C3=O)S(=O)(=O)O)NC(=O)N2
InChI=1S/C14H19N3O8S2/c18-10-5-9(27(22,23)24)13(20)17(10)25-11(19)4-2-1-3-8-12-7(6-26-8)15-14(21)16-12/h7-9,12H,1-6H2,(H2,15,16,21)(H,22,23,24)/t7-,8?,9?,12-/m0/s1
YCZTUBHUGXHSKE-HBXNBJCXSA-N
CSID:13079038, http://www.chemspider.com/Chemical-Structure.13079038.html (accessed 05:05, Apr 26, 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) = -2.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 712.31 (Adapted Stein & Brown method) Melting Pt (deg C): 311.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.27E-020 (Modified Grain method) Subcooled liquid VP: 3.75E-017 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): 2797 log Kow used: -2.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.28E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.500E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.87 (KowWin est) Log Kaw used: -26.526 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.656 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6553 Biowin2 (Non-Linear Model) : 0.9793 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4604 (weeks-months) Biowin4 (Primary Survey Model) : 3.4168 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2548 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8578 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): 5E-015 Pa (3.75E-017 mm Hg) Log Koa (Koawin est ): 23.656 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6E+008 Octanol/air (Koa) model: 1.11E+011 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 = 59.0599 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.173 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 23.12 Log Koc: 1.364 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: -2.87 (estimated) Volatilization from Water: Henry LC: 7.28E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.651E+025 hours (6.879E+023 days) Half-Life from Model Lake : 1.801E+026 hours (7.505E+024 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 5.9e-011 4.35 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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