Try beta.chemspider
N-(4-Hydroxy-2-methylphenyl)-2-thiophenesulfonamide
Cc1cc(ccc1NS(=O)(=O)c2cccs2)O
InChI=1S/C11H11NO3S2/c1-8-7-9(13)4-5-10(8)12-17(14,15)11-3-2-6-16-11/h2-7,12-13H,1H3
OVFJSJMEVZWKRQ-UHFFFAOYSA-N
CSID:4012665, http://www.chemspider.com/Chemical-Structure.4012665.html (accessed 15:24, May 22, 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) = 2.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.70 (Adapted Stein & Brown method) Melting Pt (deg C): 178.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.74E-009 (Modified Grain method) Subcooled liquid VP: 3.43E-007 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): 494.3 log Kow used: 2.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 437.82 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.266E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (KowWin est) Log Kaw used: -9.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.747 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7898 Biowin2 (Non-Linear Model) : 0.6615 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5855 (weeks-months) Biowin4 (Primary Survey Model) : 3.4303 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0659 Biowin6 (MITI Non-Linear Model): 0.0234 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0275 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): 4.57E-005 Pa (3.43E-007 mm Hg) Log Koa (Koawin est ): 11.747 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0656 Octanol/air (Koa) model: 0.137 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.703 Mackay model : 0.84 Octanol/air (Koa) model: 0.916 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 144.8546 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.886 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.772 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1562 Log Koc: 3.194 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 = 1.240 (BCF = 17.38) log Kow used: 2.52 (estimated) Volatilization from Water: Henry LC: 1.45E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.627E+007 hours (2.761E+006 days) Half-Life from Model Lake : 7.229E+008 hours (3.012E+007 days) Removal In Wastewater Treatment: Total removal: 3.15 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.05 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 0.000491 1.77 1000 Water 15.9 900 1000 Soil 84 1.8e+003 1000 Sediment 0.135 8.1e+003 0 Persistence Time: 1.65e+003 hr
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