- 3 of 3 defined stereocentres
N-{6-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl}-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
C1CC(=O)N(C1=O)OC(=O)CCCCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3
InChI=1S/C20H30N4O6S/c25-15(7-4-3-6-14-19-13(12-31-14)22-20(29)23-19)21-11-5-1-2-8-18(28)30-24-16(26)9-10-17(24)27/h13-14,19H,1-12H2,(H,21,25)(H2,22,23,29)/t13-,14-,19-/m0/s1
UVGHPGOONBRLCX-NJSLBKSFSA-N
CSID:75686, http://www.chemspider.com/Chemical-Structure.75686.html (accessed 07:05, Apr 20, 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) = -1.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 747.34 (Adapted Stein & Brown method) Melting Pt (deg C): 328.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.3E-018 (Modified Grain method) Subcooled liquid VP: 8.87E-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): 1075 log Kow used: -1.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7766.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.41E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.836E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.40 (KowWin est) Log Kaw used: -25.744 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.344 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7413 Biowin2 (Non-Linear Model) : 0.3198 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1405 (months ) Biowin4 (Primary Survey Model) : 3.3974 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0278 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2604 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): 1.18E-012 Pa (8.87E-015 mm Hg) Log Koa (Koawin est ): 24.344 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.54E+006 Octanol/air (Koa) model: 5.42E+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 = 75.4149 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.702 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 : 2.803E+004 Log Koc: 4.448 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: -1.40 (estimated) Volatilization from Water: Henry LC: 4.41E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.831E+024 hours (1.179E+023 days) Half-Life from Model Lake : 3.088E+025 hours (1.287E+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 1.41e-012 3.4 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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