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3-Hydroxy-2,2-dimethyl-N-[4-({[5-(methylamino)-1-naphthyl]sulfonyl}amino)phenyl]propanamide
CC(C)(CO)C(=O)Nc1ccc(cc1)NS(=O)(=O)c2cccc3c2cccc3NC
InChI=1S/C22H25N3O4S/c1-22(2,14-26)21(27)24-15-10-12-16(13-11-15)25-30(28,29)20-9-5-6-17-18(20)7-4-8-19(17)23-3/h4-13,23,25-26H,14H2,1-3H3,(H,24,27)
YUJQCLQKLOZLMR-UHFFFAOYSA-N
CSID:417717, http://www.chemspider.com/Chemical-Structure.417717.html (accessed 10:48, Apr 23, 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) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 664.85 (Adapted Stein & Brown method) Melting Pt (deg C): 289.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-018 (Modified Grain method) Subcooled liquid VP: 1.27E-015 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): 16.93 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.31417 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.884E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -19.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.590 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4952 Biowin2 (Non-Linear Model) : 0.0530 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0131 (months ) Biowin4 (Primary Survey Model) : 3.3040 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2292 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3781 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): 1.69E-013 Pa (1.27E-015 mm Hg) Log Koa (Koawin est ): 21.590 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77E+007 Octanol/air (Koa) model: 9.55E+008 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 = 65.1772 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.969 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 : 1.068E+004 Log Koc: 4.029 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 = 0.531 (BCF = 3.394) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 1.73E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.998E+017 hours (2.916E+016 days) Half-Life from Model Lake : 7.634E+018 hours (3.181E+017 days) Removal In Wastewater Treatment: Total removal: 2.94 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.84 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 1.51e-005 3.94 1000 Water 15.4 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 0.118 1.3e+004 0 Persistence Time: 2.32e+003 hr
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