Try beta.chemspider
4-[(4-Chlorophenyl)sulfanyl]-N-[4-(4-methyl-1-piperazinyl)phenyl]butanamide
Clc3ccc(SCCCC(=O)Nc1ccc(cc1)N2CCN(C)CC2)cc3
InChI=1S/C21H26ClN3OS/c1-24-12-14-25(15-13-24)19-8-6-18(7-9-19)23-21(26)3-2-16-27-20-10-4-17(22)5-11-20/h4-11H,2-3,12-16H2,1H3,(H,23,26)
FXEQWHBTXCOVPH-UHFFFAOYSA-N
CSID:7786072, http://www.chemspider.com/Chemical-Structure.7786072.html (accessed 14:49, May 11, 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) = 4.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.92 (Adapted Stein & Brown method) Melting Pt (deg C): 240.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.05E-012 (Modified Grain method) Subcooled liquid VP: 8.58E-010 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): 0.679 log Kow used: 4.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0751 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.93E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.170E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.25 (KowWin est) Log Kaw used: -14.489 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.739 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1724 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5360 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7290 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2332 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5289 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): 1.14E-007 Pa (8.58E-010 mm Hg) Log Koa (Koawin est ): 18.739 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 26.2 Octanol/air (Koa) model: 1.35E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.6395 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.627 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.389E+005 Log Koc: 5.378 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 = 2.573 (BCF = 373.7) log Kow used: 4.25 (estimated) Volatilization from Water: Henry LC: 7.93E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.484E+013 hours (6.183E+011 days) Half-Life from Model Lake : 1.619E+014 hours (6.745E+012 days) Removal In Wastewater Treatment: Total removal: 42.58 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.16 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 2.15e-007 1.25 1000 Water 3.82 4.32e+003 1000 Soil 93.1 8.64e+003 1000 Sediment 3.13 3.89e+004 0 Persistence Time: 8.33e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight