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3-Carbamoyl-2-{[(2,5-dioxo-1-pyrrolidinyl)acetyl]amino}-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium
O=C1N(C(=O)CC1)CC(=O)Nc2sc3c(c2C(=O)N)CC[NH+](C3)C
InChI=1S/C15H18N4O4S/c1-18-5-4-8-9(6-18)24-15(13(8)14(16)23)17-10(20)7-19-11(21)2-3-12(19)22/h2-7H2,1H3,(H2,16,23)(H,17,20)/p+1
NUEUFRMYFIFRTA-UHFFFAOYSA-O
CSID:5478445, http://www.chemspider.com/Chemical-Structure.5478445.html (accessed 05:17, May 23, 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) = -1.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 683.65 (Adapted Stein & Brown method) Melting Pt (deg C): 298.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.08E-016 (Modified Grain method) Subcooled liquid VP: 4.57E-013 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): 1.202e+004 log Kow used: -1.87 (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: Aliphatic Amines Imides Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.80E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.565E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.87 (KowWin est) Log Kaw used: -19.496 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.626 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7958 Biowin2 (Non-Linear Model) : 0.7672 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0616 (months ) Biowin4 (Primary Survey Model) : 3.4651 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0134 Biowin6 (MITI Non-Linear Model): 0.0065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0282 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): 6.09E-011 Pa (4.57E-013 mm Hg) Log Koa (Koawin est ): 17.626 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.92E+004 Octanol/air (Koa) model: 1.04E+005 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 = 231.4878 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.554 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 Hrs 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 : 1.757E+004 Log Koc: 4.245 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: -1.87 (estimated) Volatilization from Water: Henry LC: 7.8E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.405E+018 hours (5.854E+016 days) Half-Life from Model Lake : 1.533E+019 hours (6.387E+017 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 3.97e-008 0.85 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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