4-Butylbenzenesulfonamide
CCCCc1ccc(cc1)S(=O)(=O)N
InChI=1S/C10H15NO2S/c1-2-3-4-9-5-7-10(8-6-9)14(11,12)13/h5-8H,2-4H2,1H3,(H2,11,12,13)
IWEMSJAOIKQBBZ-UHFFFAOYSA-N
CSID:1548811, http://www.chemspider.com/Chemical-Structure.1548811.html (accessed 01:13, Dec 7, 2023)
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) = 2.39 Log Kow (Exper. database match) = 2.45 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 345.88 (Adapted Stein & Brown method) Melting Pt (deg C): 116.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-005 (Modified Grain method) Subcooled liquid VP: 0.000165 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): 301.9 log Kow used: 2.45 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 97.225 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.906E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (exp database) Log Kaw used: -4.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.801 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8091 Biowin2 (Non-Linear Model) : 0.9169 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9513 (weeks ) Biowin4 (Primary Survey Model) : 3.7405 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1540 Biowin6 (MITI Non-Linear Model): 0.0834 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0127 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): 0.022 Pa (0.000165 mm Hg) Log Koa (Koawin est ): 6.801 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000136 Octanol/air (Koa) model: 1.55E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0049 Mackay model : 0.0108 Octanol/air (Koa) model: 0.000124 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.9138 E-12 cm3/molecule-sec Half-Life = 2.177 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.121 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00785 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1582 Log Koc: 3.199 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 = 1.187 (BCF = 15.36) log Kow used: 2.45 (expkow database) Volatilization from Water: Henry LC: 1.09E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 786 hours (32.75 days) Half-Life from Model Lake : 8697 hours (362.4 days) Removal In Wastewater Treatment: Total removal: 3.02 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.86 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.68 52.2 1000 Water 26.1 360 1000 Soil 71 720 1000 Sediment 0.168 3.24e+003 0 Persistence Time: 483 hr
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