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N-(5-Chloro-2-methoxyphenyl)-2-({[4-(2-hydroxyethyl)-1-piperazinyl]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
COc1ccc(cc1NC(=O)c2c3c(sc2NC(=O)CN4CCN(CC4)CCO)CCC3)Cl
InChI=1S/C23H29ClN4O4S/c1-32-18-6-5-15(24)13-17(18)25-22(31)21-16-3-2-4-19(16)33-23(21)26-20(30)14-28-9-7-27(8-10-28)11-12-29/h5-6,13,29H,2-4,7-12,14H2,1H3,(H,25,31)(H,26,30)
UCSSZXSRJAJNQU-UHFFFAOYSA-N
CSID:2929580, http://www.chemspider.com/Chemical-Structure.2929580.html (accessed 09:31, Apr 24, 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) = 0.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 729.94 (Adapted Stein & Brown method) Melting Pt (deg C): 320.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.75E-021 (Modified Grain method) Subcooled liquid VP: 1E-017 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): 37.03 log Kow used: 0.02 (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 Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.41E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.321E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.02 (KowWin est) Log Kaw used: -19.519 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.539 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6308 Biowin2 (Non-Linear Model) : 0.1538 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3869 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0125 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0029 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6689 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): 1.33E-015 Pa (1E-017 mm Hg) Log Koa (Koawin est ): 19.539 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.25E+009 Octanol/air (Koa) model: 8.49E+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 = 305.9574 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.171 Min Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 Min 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 : 1794 Log Koc: 3.254 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: 0.02 (estimated) Volatilization from Water: Henry LC: 7.41E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.754E+018 hours (7.31E+016 days) Half-Life from Model Lake : 1.914E+019 hours (7.975E+017 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 0.00141 0.411 1000 Water 53.5 4.32e+003 1000 Soil 46.4 8.64e+003 1000 Sediment 0.107 3.89e+004 0 Persistence Time: 1.47e+003 hr
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