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N-(3-Chlorophenyl)-N~2~-[3-(diethylsulfamoyl)-4-ethoxyphenyl]alaninamide
CCN(CC)S(=O)(=O)c1cc(ccc1OCC)NC(C)C(=O)Nc2cccc(c2)Cl
InChI=1S/C21H28ClN3O4S/c1-5-25(6-2)30(27,28)20-14-18(11-12-19(20)29-7-3)23-15(4)21(26)24-17-10-8-9-16(22)13-17/h8-15,23H,5-7H2,1-4H3,(H,24,26)
UTTBWRBEBPZKTI-UHFFFAOYSA-N
CSID:11127006, http://www.chemspider.com/Chemical-Structure.11127006.html (accessed 00:40, Jun 15, 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) = 3.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.24 (Adapted Stein & Brown method) Melting Pt (deg C): 264.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.55E-014 (Modified Grain method) Subcooled liquid VP: 3.98E-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): 0.5823 log Kow used: 3.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26075 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.59E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.797E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.96 (KowWin est) Log Kaw used: -13.833 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.793 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4573 Biowin2 (Non-Linear Model) : 0.0816 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7420 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2016 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3114 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3080 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): 5.31E-009 Pa (3.98E-011 mm Hg) Log Koa (Koawin est ): 17.793 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 565 Octanol/air (Koa) model: 1.52E+005 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 = 54.5658 E-12 cm3/molecule-sec Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.352 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 : 4.798E+004 Log Koc: 4.681 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 = 2.350 (BCF = 223.9) log Kow used: 3.96 (estimated) Volatilization from Water: Henry LC: 3.59E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.475E+012 hours (1.448E+011 days) Half-Life from Model Lake : 3.791E+013 hours (1.58E+012 days) Removal In Wastewater Treatment: Total removal: 28.27 percent Total biodegradation: 0.31 percent Total sludge adsorption: 27.96 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 2.47e-005 4.7 1000 Water 4.09 4.32e+003 1000 Soil 94.3 8.64e+003 1000 Sediment 1.58 3.89e+004 0 Persistence Time: 8.08e+003 hr
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