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- 1 of 1 defined stereocentres
2-Chloro-N-[(3R)-2-oxo-1,2,3,4-tetrahydro-3-quinolinyl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
c1ccc2c(c1)C[C@H](C(=O)N2)NC(=O)c3cc4cc(sc4[nH]3)Cl
InChI=1S/C16H12ClN3O2S/c17-13-7-9-6-12(20-16(9)23-13)15(22)19-11-5-8-3-1-2-4-10(8)18-14(11)21/h1-4,6-7,11,20H,5H2,(H,18,21)(H,19,22)/t11-/m1/s1
LJAHIGGEXIWVJG-LLVKDONJSA-N
CSID:13122482, http://www.chemspider.com/Chemical-Structure.13122482.html (accessed 23:29, Apr 25, 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) = 3.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.73 (Adapted Stein & Brown method) Melting Pt (deg C): 272.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.63E-014 (Modified Grain method) Subcooled liquid VP: 1.38E-011 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): 17.94 log Kow used: 3.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 64.793 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.15E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.670E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.00 (KowWin est) Log Kaw used: -13.770 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.770 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8755 Biowin2 (Non-Linear Model) : 0.8852 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0451 (months ) Biowin4 (Primary Survey Model) : 3.5258 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0511 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3569 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): 1.84E-009 Pa (1.38E-011 mm Hg) Log Koa (Koawin est ): 16.770 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.63E+003 Octanol/air (Koa) model: 1.45E+004 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 = 33.5739 E-12 cm3/molecule-sec Half-Life = 0.319 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.823 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 : 4089 Log Koc: 3.612 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 = 1.611 (BCF = 40.87) log Kow used: 3.00 (estimated) Volatilization from Water: Henry LC: 4.15E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.624E+012 hours (1.093E+011 days) Half-Life from Model Lake : 2.862E+013 hours (1.193E+012 days) Removal In Wastewater Treatment: Total removal: 5.69 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.57 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 0.000259 7.65 1000 Water 10.7 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 0.268 1.3e+004 0 Persistence Time: 2.68e+003 hr
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