- 2 of 2 defined stereocentres
2-Methyl-2-propanyl 2-[(2,5-dioxo-1-pyrrolidinyl)acetyl]-2-[(2S)-1-methoxy-1-oxo-2-propanyl]-1-[(2S)-2-pyrrolidinylcarbonyl]hydrazinecarboxylate
C[C@@H](C(=O)OC)N(C(=O)CN1C(=O)CCC1=O)N(C(=O)[C@@H]2CCCN2)C(=O)OC(C)(C)C
InChI=1S/C20H30N4O8/c1-12(18(29)31-5)23(16(27)11-22-14(25)8-9-15(22)26)24(19(30)32-20(2,3)4)17(28)13-7-6-10-21-13/h12-13,21H,6-11H2,1-5H3/t12-,13-/m0/s1
OWSCRYZTKYSSOC-STQMWFEESA-N
CSID:116946, http://www.chemspider.com/Chemical-Structure.116946.html (accessed 20:01, Mar 28, 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) = 0.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 662.30 (Adapted Stein & Brown method) Melting Pt (deg C): 288.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-015 (Modified Grain method) Subcooled liquid VP: 1.69E-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): 67.97 log Kow used: 0.00 (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: Aliphatic Amines Esters Hydrazines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.97E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.777E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.00 (KowWin est) Log Kaw used: -20.916 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6753 Biowin2 (Non-Linear Model) : 0.5053 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1474 (months ) Biowin4 (Primary Survey Model) : 3.3108 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0834 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2473 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): 2.25E-010 Pa (1.69E-012 mm Hg) Log Koa (Koawin est ): 20.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.33E+004 Octanol/air (Koa) model: 2.02E+008 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 = 126.6830 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.013 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 : 1.191E+004 Log Koc: 4.076 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.628E-002 L/mol-sec Kb Half-Life at pH 8: 173.333 days Kb Half-Life at pH 7: 4.746 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.00 (estimated) Volatilization from Water: Henry LC: 2.97E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.203E+019 hours (1.751E+018 days) Half-Life from Model Lake : 4.585E+020 hours (1.91E+019 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 3.79e-010 2.03 1000 Water 48.8 1.44e+003 1000 Soil 51.1 2.88e+003 1000 Sediment 0.0957 1.3e+004 0 Persistence Time: 1.18e+003 hr
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