Try beta.chemspider
N-(3-Bromo-4-hydroxy-1-naphthyl)-2,4,6-trimethylbenzenesulfonamide
Cc1cc(c(c(c1)C)S(=O)(=O)Nc2cc(c(c3c2cccc3)O)Br)C
InChI=1S/C19H18BrNO3S/c1-11-8-12(2)19(13(3)9-11)25(23,24)21-17-10-16(20)18(22)15-7-5-4-6-14(15)17/h4-10,21-22H,1-3H3
RJNYJPWGTJVJKK-UHFFFAOYSA-N
CSID:2161791, http://www.chemspider.com/Chemical-Structure.2161791.html (accessed 08:51, May 14, 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) = 5.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.78 (Adapted Stein & Brown method) Melting Pt (deg C): 233.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-012 (Modified Grain method) Subcooled liquid VP: 1.93E-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): 0.08617 log Kow used: 5.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.073209 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.932E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.86 (KowWin est) Log Kaw used: -10.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.145 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7169 Biowin2 (Non-Linear Model) : 0.1194 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9661 (months ) Biowin4 (Primary Survey Model) : 2.9219 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1254 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8665 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): 2.57E-008 Pa (1.93E-010 mm Hg) Log Koa (Koawin est ): 16.145 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 117 Octanol/air (Koa) model: 3.43E+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 = 196.3878 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.654 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 8.835E+005 Log Koc: 5.946 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 = 3.812 (BCF = 6487) log Kow used: 5.86 (estimated) Volatilization from Water: Henry LC: 1.27E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.451E+008 hours (3.938E+007 days) Half-Life from Model Lake : 1.031E+010 hours (4.296E+008 days) Removal In Wastewater Treatment: Total removal: 91.45 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.69 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 0.00982 1.31 1000 Water 3.21 1.44e+003 1000 Soil 45.2 2.88e+003 1000 Sediment 51.6 1.3e+004 0 Persistence Time: 4.04e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight