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4-Butyl-N-(2-furylmethyl)benzenesulfonamide
CCCCc1ccc(cc1)S(=O)(=O)NCc2ccco2
InChI=1S/C15H19NO3S/c1-2-3-5-13-7-9-15(10-8-13)20(17,18)16-12-14-6-4-11-19-14/h4,6-11,16H,2-3,5,12H2,1H3
IZXZATCHWZRMES-UHFFFAOYSA-N
CSID:3042718, http://www.chemspider.com/Chemical-Structure.3042718.html (accessed 17:24, Apr 29, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.41 (Adapted Stein & Brown method) Melting Pt (deg C): 158.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-007 (Modified Grain method) Subcooled liquid VP: 4.14E-006 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): 5.857 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7891 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.180E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -5.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.033 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7710 Biowin2 (Non-Linear Model) : 0.7796 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7743 (weeks ) Biowin4 (Primary Survey Model) : 3.6250 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1153 Biowin6 (MITI Non-Linear Model): 0.0113 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3064 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): 0.000552 Pa (4.14E-006 mm Hg) Log Koa (Koawin est ): 9.033 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00543 Octanol/air (Koa) model: 0.000265 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.164 Mackay model : 0.303 Octanol/air (Koa) model: 0.0207 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.2364 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.124 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.234 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.151E+004 Log Koc: 4.712 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 = 2.329 (BCF = 213.5) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 1.93E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5198 hours (216.6 days) Half-Life from Model Lake : 5.685E+004 hours (2369 days) Removal In Wastewater Treatment: Total removal: 26.98 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 0.204 2.25 1000 Water 23.3 360 1000 Soil 73.9 720 1000 Sediment 2.56 3.24e+003 0 Persistence Time: 488 hr
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