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N-(4-Chlorobenzyl)-N-(1,1-dioxidotetrahydro-3-thiophenyl)-2-(5-methyl-1-benzofuran-3-yl)acetamide
Cc1ccc2c(c1)c(co2)CC(=O)N(Cc3ccc(cc3)Cl)C4CCS(=O)(=O)C4
InChI=1S/C22H22ClNO4S/c1-15-2-7-21-20(10-15)17(13-28-21)11-22(25)24(19-8-9-29(26,27)14-19)12-16-3-5-18(23)6-4-16/h2-7,10,13,19H,8-9,11-12,14H2,1H3
KFZFTBCMUOORTR-UHFFFAOYSA-N
CSID:11955181, http://www.chemspider.com/Chemical-Structure.11955181.html (accessed 12:13, Jun 17, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.88 (Adapted Stein & Brown method) Melting Pt (deg C): 247.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-012 (Modified Grain method) Subcooled liquid VP: 3.52E-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): 1.886 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2686 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.128E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -13.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.654 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6790 Biowin2 (Non-Linear Model) : 0.2150 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8341 (months ) Biowin4 (Primary Survey Model) : 3.1276 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3726 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7190 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): 4.69E-008 Pa (3.52E-010 mm Hg) Log Koa (Koawin est ): 16.654 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 63.9 Octanol/air (Koa) model: 1.11E+004 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 = 157.5117 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.815 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 : 8.116E+005 Log Koc: 5.909 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 = 2.015 (BCF = 103.6) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 1.84E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.613E+011 hours (2.755E+010 days) Half-Life from Model Lake : 7.214E+012 hours (3.006E+011 days) Removal In Wastewater Treatment: Total removal: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 3.7e-005 1.63 1000 Water 9.15 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.85 1.3e+004 0 Persistence Time: 2.83e+003 hr
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