Try beta.chemspider
- 2 of 2 defined stereocentres
1,1'-{[(2R,3R)-2,3-Dihydroxy-1,4-dioxo-1,4-butanediyl]bis(oxy)}di(2,5-pyrrolidinedione)
C1CC(=O)N(C1=O)OC(=O)[C@@H]([C@H](C(=O)ON2C(=O)CCC2=O)O)O
InChI=1S/C12H12N2O10/c15-5-1-2-6(16)13(5)23-11(21)9(19)10(20)12(22)24-14-7(17)3-4-8(14)18/h9-10,19-20H,1-4H2/t9-,10-/m1/s1
NXVYSVARUKNFNF-NXEZZACHSA-N
CSID:111211, http://www.chemspider.com/Chemical-Structure.111211.html (accessed 22:43, 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) = -6.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.94 (Adapted Stein & Brown method) Melting Pt (deg C): 281.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-018 (Modified Grain method) Subcooled liquid VP: 9.39E-016 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): 1e+006 log Kow used: -6.08 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.02E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.160E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -6.08 (KowWin est) Log Kaw used: -15.908 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.828 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9011 Biowin2 (Non-Linear Model) : 0.5881 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7584 (weeks ) Biowin4 (Primary Survey Model) : 3.6100 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0121 Biowin6 (MITI Non-Linear Model): 0.0094 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2899 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): 1.25E-013 Pa (9.39E-016 mm Hg) Log Koa (Koawin est ): 9.828 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.4E+007 Octanol/air (Koa) model: 0.00165 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.117 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.4518 E-12 cm3/molecule-sec Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.023 Hrs 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.512E+005 L/mol-sec Kb Half-Life at pH 8: 4.585 seconds Kb Half-Life at pH 7: 45.853 seconds Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -6.08 (estimated) Volatilization from Water: Henry LC: 3.02E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.597E+014 hours (1.499E+013 days) Half-Life from Model Lake : 3.924E+015 hours (1.635E+014 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 0.109 6.05 1000 Water 40.2 360 1000 Soil 59.7 720 1000 Sediment 0.0734 3.24e+003 0 Persistence Time: 531 hr
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