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3-Acetamido-4-[(4-chlorophenyl)sulfanyl]-N-{3-[ethyl(3-methylphenyl)amino]propyl}benzamide
CCN(CCCNC(=O)c1ccc(c(c1)NC(=O)C)Sc2ccc(cc2)Cl)c3cccc(c3)C
InChI=1S/C27H30ClN3O2S/c1-4-31(23-8-5-7-19(2)17-23)16-6-15-29-27(33)21-9-14-26(25(18-21)30-20(3)32)34-24-12-10-22(28)11-13-24/h5,7-14,17-18H,4,6,15-16H2,1-3H3,(H,29,33)(H,30,32)
LAAGBPKMNQCWBI-UHFFFAOYSA-N
CSID:2646464, http://www.chemspider.com/Chemical-Structure.2646464.html (accessed 17:39, Jul 7, 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) = 6.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 714.93 (Adapted Stein & Brown method) Melting Pt (deg C): 313.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.87E-017 (Modified Grain method) Subcooled liquid VP: 6.64E-014 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): 0.00519 log Kow used: 6.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0027421 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.867E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.05 (KowWin est) Log Kaw used: -14.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.382 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5987 Biowin2 (Non-Linear Model) : 0.0900 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4582 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0210 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2587 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2535 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): 8.85E-012 Pa (6.64E-014 mm Hg) Log Koa (Koawin est ): 20.382 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.39E+005 Octanol/air (Koa) model: 5.92E+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 = 231.3987 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.555 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 : 1.434E+006 Log Koc: 6.156 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 = 3.957 (BCF = 9056) log Kow used: 6.05 (estimated) Volatilization from Water: Henry LC: 1.14E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.144E+013 hours (4.766E+011 days) Half-Life from Model Lake : 1.248E+014 hours (5.199E+012 days) Removal In Wastewater Treatment: Total removal: 92.36 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.59 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 0.00228 1.11 1000 Water 1.29 4.32e+003 1000 Soil 54.7 8.64e+003 1000 Sediment 44 3.89e+004 0 Persistence Time: 1.11e+004 hr
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