Try beta.chemspider
N-[4-({[5-(Dimethylamino)-1-naphthyl]sulfonyl}amino)phenyl]-3-hydroxy-2,2-dimethylpropanamide
CC(C)(CO)C(=O)Nc1ccc(cc1)NS(=O)(=O)c2cccc3c2cccc3N(C)C
InChI=1S/C23H27N3O4S/c1-23(2,15-27)22(28)24-16-11-13-17(14-12-16)25-31(29,30)21-10-6-7-18-19(21)8-5-9-20(18)26(3)4/h5-14,25,27H,15H2,1-4H3,(H,24,28)
OSQAKHSYTKBSPB-UHFFFAOYSA-N
CSID:417295, http://www.chemspider.com/Chemical-Structure.417295.html (accessed 09:26, 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) = 2.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 666.04 (Adapted Stein & Brown method) Melting Pt (deg C): 290.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-018 (Modified Grain method) Subcooled liquid VP: 1.17E-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): 4.712 log Kow used: 2.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15485 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.54E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.628E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.99 (KowWin est) Log Kaw used: -17.839 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.829 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5170 Biowin2 (Non-Linear Model) : 0.0323 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8622 (months ) Biowin4 (Primary Survey Model) : 3.1041 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1977 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2547 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): 1.56E-013 Pa (1.17E-015 mm Hg) Log Koa (Koawin est ): 20.829 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.92E+007 Octanol/air (Koa) model: 1.66E+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 = 120.2002 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.068 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 : 1.267E+004 Log Koc: 4.103 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 = 0.952 (BCF = 8.957) log Kow used: 2.99 (estimated) Volatilization from Water: Henry LC: 3.54E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.475E+016 hours (1.448E+015 days) Half-Life from Model Lake : 3.791E+017 hours (1.58E+016 days) Removal In Wastewater Treatment: Total removal: 5.61 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.48 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 0.000292 2.14 1000 Water 10.8 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 0.264 1.3e+004 0 Persistence Time: 2.67e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight