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Methyl 5-carbamoyl-2-({[4-(3-methoxyphenyl)-1-piperazinyl]acetyl}amino)-4-methyl-3-thiophenecarboxylate
Cc1c(c(sc1C(=O)N)NC(=O)CN2CCN(CC2)c3cccc(c3)OC)C(=O)OC
InChI=1S/C21H26N4O5S/c1-13-17(21(28)30-3)20(31-18(13)19(22)27)23-16(26)12-24-7-9-25(10-8-24)14-5-4-6-15(11-14)29-2/h4-6,11H,7-10,12H2,1-3H3,(H2,22,27)(H,23,26)
XXNPBYFKWVBXEY-UHFFFAOYSA-N
CSID:12792819, http://www.chemspider.com/Chemical-Structure.12792819.html (accessed 16:42, Apr 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) = 1.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.96 (Adapted Stein & Brown method) Melting Pt (deg C): 293.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.43E-016 (Modified Grain method) Subcooled liquid VP: 8.28E-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): 90.31 log Kow used: 1.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5788.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.19E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.484E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.45 (KowWin est) Log Kaw used: -18.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.047 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9055 Biowin2 (Non-Linear Model) : 0.9891 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6016 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2759 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2098 Biowin6 (MITI Non-Linear Model): 0.0134 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4662 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): 1.1E-010 Pa (8.28E-013 mm Hg) Log Koa (Koawin est ): 20.047 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.72E+004 Octanol/air (Koa) model: 2.74E+007 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 = 318.4340 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.184 Min 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 : 1410 Log Koc: 3.149 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.418 (BCF = 2.615) log Kow used: 1.45 (estimated) Volatilization from Water: Henry LC: 6.19E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.999E+017 hours (8.328E+015 days) Half-Life from Model Lake : 2.18E+018 hours (9.085E+016 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 9.82e-008 0.806 1000 Water 38.6 4.32e+003 1000 Soil 61.3 8.64e+003 1000 Sediment 0.0982 3.89e+004 0 Persistence Time: 2.01e+003 hr
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