Try beta.chemspider
N-(4-Hydroxy-3,5-diisopropylphenyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide
Cc1ccc(cc1)N(c2cc(c(c(c2)C(C)C)O)C(C)C)S(=O)(=O)c3ccc(cc3)C
InChI=1S/C26H31NO3S/c1-17(2)24-15-22(16-25(18(3)4)26(24)28)27(21-11-7-19(5)8-12-21)31(29,30)23-13-9-20(6)10-14-23/h7-18,28H,1-6H3
ZIBOUCDAHCIIHR-UHFFFAOYSA-N
CSID:1754391, http://www.chemspider.com/Chemical-Structure.1754391.html (accessed 05:30, Jul 9, 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) = 7.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.94 (Adapted Stein & Brown method) Melting Pt (deg C): 241.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.1E-013 (Modified Grain method) Subcooled liquid VP: 6.83E-011 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): 0.002547 log Kow used: 7.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0002419 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.75E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.008E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.52 (KowWin est) Log Kaw used: -7.629 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.149 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8737 Biowin2 (Non-Linear Model) : 0.5029 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9891 (months ) Biowin4 (Primary Survey Model) : 2.9820 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3783 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2621 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): 9.11E-009 Pa (6.83E-011 mm Hg) Log Koa (Koawin est ): 15.149 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 329 Octanol/air (Koa) model: 346 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 = 69.3830 E-12 cm3/molecule-sec Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.850 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 : 4.631E+006 Log Koc: 6.666 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 = 4.092 (BCF = 1.237e+004) log Kow used: 7.52 (estimated) Volatilization from Water: Henry LC: 5.75E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.13E+006 hours (8.875E+004 days) Half-Life from Model Lake : 2.324E+007 hours (9.682E+005 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.0302 3.7 1000 Water 1.41 1.44e+003 1000 Soil 32 2.88e+003 1000 Sediment 66.6 1.3e+004 0 Persistence Time: 4.84e+003 hr
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