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N-(2-Furylmethyl)-4-isopropylbenzenesulfonamide
CC(C)c1ccc(cc1)S(=O)(=O)NCc2ccco2
InChI=1S/C14H17NO3S/c1-11(2)12-5-7-14(8-6-12)19(16,17)15-10-13-4-3-9-18-13/h3-9,11,15H,10H2,1-2H3
JHPKSUTUNJWRGW-UHFFFAOYSA-N
CSID:701089, http://www.chemspider.com/Chemical-Structure.701089.html (accessed 15:01, Apr 26, 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) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.81 (Adapted Stein & Brown method) Melting Pt (deg C): 144.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.26E-007 (Modified Grain method) Subcooled liquid VP: 1.17E-005 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): 21.42 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.822 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.246E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -5.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.597 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6692 Biowin2 (Non-Linear Model) : 0.4059 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5070 (weeks-months) Biowin4 (Primary Survey Model) : 3.3762 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1260 Biowin6 (MITI Non-Linear Model): 0.0108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0798 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): 0.00156 Pa (1.17E-005 mm Hg) Log Koa (Koawin est ): 8.597 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00192 Octanol/air (Koa) model: 9.71E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.065 Mackay model : 0.133 Octanol/air (Koa) model: 0.0077 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.5861 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.140 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.39E+004 Log Koc: 4.378 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 = 1.895 (BCF = 78.46) log Kow used: 3.37 (estimated) Volatilization from Water: Henry LC: 1.45E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6751 hours (281.3 days) Half-Life from Model Lake : 7.378E+004 hours (3074 days) Removal In Wastewater Treatment: Total removal: 10.40 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.23 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0924 2.28 1000 Water 17.9 900 1000 Soil 81.1 1.8e+003 1000 Sediment 0.952 8.1e+003 0 Persistence Time: 1.09e+003 hr
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