N-{4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]butyl}-1-benzothiophene-2-carboxamide
C1CN(CCN1CCCCNC(=O)C2=CC3=CC=CC=C3S2)C4=C(C(=CC=C4)Cl)Cl
InChI=1S/C23H25Cl2N3OS/c24-18-7-5-8-19(22(18)25)28-14-12-27(13-15-28)11-4-3-10-26-23(29)21-16-17-6-1-2-9-20(17)30-21/h1-2,5-9,16H,3-4,10-15H2,(H,26,29)
CPTSTFKVXWZGEV-UHFFFAOYSA-N
CSID:8451929, http://www.chemspider.com/Chemical-Structure.8451929.html (accessed 07:14, Apr 20, 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) = 5.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 620.98 (Adapted Stein & Brown method) Melting Pt (deg C): 269.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.33E-014 (Modified Grain method) Subcooled liquid VP: 2.08E-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): 0.0117 log Kow used: 5.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.70243 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.252E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.89 (KowWin est) Log Kaw used: -14.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.229 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0378 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2002 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4793 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3520 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.8256 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): 2.77E-009 Pa (2.08E-011 mm Hg) Log Koa (Koawin est ): 20.229 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E+003 Octanol/air (Koa) model: 4.16E+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 = 189.9050 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.676 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 : 4.696E+005 Log Koc: 5.672 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 = 3.832 (BCF = 6788) log Kow used: 5.89 (estimated) Volatilization from Water: Henry LC: 1.12E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.124E+013 hours (4.684E+011 days) Half-Life from Model Lake : 1.226E+014 hours (5.11E+012 days) Removal In Wastewater Treatment: Total removal: 91.62 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.86 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 9.69e-006 1.35 1000 Water 1.33 4.32e+003 1000 Soil 62.5 8.64e+003 1000 Sediment 36.2 3.89e+004 0 Persistence Time: 1.26e+004 hr
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