- 2 of 2 defined stereocentres
(6S,8aS)-2-(Benzylsulfonyl)-N-{[1-(N'-hydroxycarbamimidoyl)-4-piperidinyl]methyl}-4-oxooctahydropyrrolo[1,2-a]pyrazine-6-carboxamide
c1ccc(cc1)CS(=O)(=O)N2CC(=O)N3[C@@H](CC[C@H]3C2)C(=O)NC[C@H]4CCN(CC4)/C(=N\O)/N
InChI=1S/C22H32N6O5S/c23-22(25-31)26-10-8-16(9-11-26)12-24-21(30)19-7-6-18-13-27(14-20(29)28(18)19)34(32,33)15-17-4-2-1-3-5-17/h1-5,16,18-19,31H,6-15H2,(H2,23,25)(H,24,30)/t18-,19-/m0/s1
DHTSUHWLPAEEQB-OALUTQOASA-N
CSID:4483986, http://www.chemspider.com/Chemical-Structure.4483986.html (accessed 16:44, 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) = -2.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 757.95 (Adapted Stein & Brown method) Melting Pt (deg C): 333.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.92E-022 (Modified Grain method) Subcooled liquid VP: 1.22E-018 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): 2091 log Kow used: -2.02 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.82E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.215E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.02 (KowWin est) Log Kaw used: -23.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.108 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0614 Biowin2 (Non-Linear Model) : 0.9607 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0242 (months ) Biowin4 (Primary Survey Model) : 3.5528 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2701 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3817 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): 1.63E-016 Pa (1.22E-018 mm Hg) Log Koa (Koawin est ): 21.108 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84E+010 Octanol/air (Koa) model: 3.15E+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 = 176.5127 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.727 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 : 4.36E+005 Log Koc: 5.639 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -2.02 (estimated) Volatilization from Water: Henry LC: 1.82E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.14E+021 hours (2.975E+020 days) Half-Life from Model Lake : 7.789E+022 hours (3.245E+021 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 4.37e-006 1.45 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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