- Double-bond stereo
4-{[(E)-2-(5-Chloro-2-thienyl)vinyl]sulfonyl}-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-piperazinone
c1cc(sc1/C=C/S(=O)(=O)N2CCN(C(=O)C2)Cc3cc4cnccc4[nH]3)Cl
InChI=1S/C18H17ClN4O3S2/c19-17-2-1-15(27-17)4-8-28(25,26)23-7-6-22(18(24)12-23)11-14-9-13-10-20-5-3-16(13)21-14/h1-5,8-10,21H,6-7,11-12H2/b8-4+
PLWVUIRWJVKSSD-XBXARRHUSA-N
CSID:394486, http://www.chemspider.com/Chemical-Structure.394486.html (accessed 15:36, Mar 29, 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) = 1.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 643.93 (Adapted Stein & Brown method) Melting Pt (deg C): 279.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.92E-015 (Modified Grain method) Subcooled liquid VP: 5.18E-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): 122.9 log Kow used: 1.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21428 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.76E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.705E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.37 (KowWin est) Log Kaw used: -17.628 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.998 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5673 Biowin2 (Non-Linear Model) : 0.0745 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9728 (months ) Biowin4 (Primary Survey Model) : 3.2574 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3898 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2211 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): 6.91E-010 Pa (5.18E-012 mm Hg) Log Koa (Koawin est ): 18.998 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.34E+003 Octanol/air (Koa) model: 2.44E+006 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 = 303.4410 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 311.0410 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 25.379 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 24.759 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 785.828 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 3.487E+005 Log Koc: 5.542 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 = 0.351 (BCF = 2.246) log Kow used: 1.37 (estimated) Volatilization from Water: Henry LC: 5.76E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.125E+016 hours (8.853E+014 days) Half-Life from Model Lake : 2.318E+017 hours (9.658E+015 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 1.9e-007 0.82 1000 Water 37.3 1.44e+003 1000 Soil 62.6 2.88e+003 1000 Sediment 0.0898 1.3e+004 0 Persistence Time: 1.42e+003 hr
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