Try beta.chemspider
N~2~-(2-Chlorobenzyl)-N~2~-[(4-chlorophenyl)sulfonyl]-N-(2,3-dimethylphenyl)glycinamide
Cc1cccc(c1C)NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c3ccc(cc3)Cl
InChI=1S/C23H22Cl2N2O3S/c1-16-6-5-9-22(17(16)2)26-23(28)15-27(14-18-7-3-4-8-21(18)25)31(29,30)20-12-10-19(24)11-13-20/h3-13H,14-15H2,1-2H3,(H,26,28)
GQIKUSCOPBCEFX-UHFFFAOYSA-N
CSID:1018838, http://www.chemspider.com/Chemical-Structure.1018838.html (accessed 15:40, Jul 2, 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) = 4.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.92 (Adapted Stein & Brown method) Melting Pt (deg C): 277.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-014 (Modified Grain method) Subcooled liquid VP: 6.61E-012 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): 0.07308 log Kow used: 4.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.003614 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-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.197E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.84 (KowWin est) Log Kaw used: -11.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.964 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4749 Biowin2 (Non-Linear Model) : 0.0188 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5270 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8966 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4021 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3110 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): 8.81E-010 Pa (6.61E-012 mm Hg) Log Koa (Koawin est ): 15.964 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.4E+003 Octanol/air (Koa) model: 2.26E+003 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 = 57.1728 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.245 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 : 4.922E+005 Log Koc: 5.692 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 = 3.029 (BCF = 1069) log Kow used: 4.84 (estimated) Volatilization from Water: Henry LC: 1.84E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.953E+009 hours (2.897E+008 days) Half-Life from Model Lake : 7.585E+010 hours (3.16E+009 days) Removal In Wastewater Treatment: Total removal: 72.00 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.36 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 0.0209 4.49 1000 Water 4.12 4.32e+003 1000 Soil 81.9 8.64e+003 1000 Sediment 14 3.89e+004 0 Persistence Time: 6.53e+003 hr
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