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3-(Isobutylsulfanyl)-4-methyl-N-phenyl-5-(phenylsulfonyl)aniline
Cc1c(cc(cc1S(=O)(=O)c2ccccc2)Nc3ccccc3)SCC(C)C
InChI=1S/C23H25NO2S2/c1-17(2)16-27-22-14-20(24-19-10-6-4-7-11-19)15-23(18(22)3)28(25,26)21-12-8-5-9-13-21/h4-15,17,24H,16H2,1-3H3
SKPJRERFCZBHPK-UHFFFAOYSA-N
CSID:3787504, http://www.chemspider.com/Chemical-Structure.3787504.html (accessed 01:29, Jul 6, 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) = 6.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.97 (Adapted Stein & Brown method) Melting Pt (deg C): 232.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-011 (Modified Grain method) Subcooled liquid VP: 2.21E-009 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): 0.008 log Kow used: 6.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00046074 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.66E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.665E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.45 (KowWin est) Log Kaw used: -9.825 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.275 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6287 Biowin2 (Non-Linear Model) : 0.3618 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1239 (months ) Biowin4 (Primary Survey Model) : 3.0868 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5304 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8213 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): 2.95E-007 Pa (2.21E-009 mm Hg) Log Koa (Koawin est ): 16.275 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.2 Octanol/air (Koa) model: 4.62E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.8176 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.606 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.196E+005 Log Koc: 5.964 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 = 4.269 (BCF = 1.858e+004) log Kow used: 6.45 (estimated) Volatilization from Water: Henry LC: 3.66E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.245E+008 hours (1.352E+007 days) Half-Life from Model Lake : 3.54E+009 hours (1.475E+008 days) Removal In Wastewater Treatment: Total removal: 93.36 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.59 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 0.00375 1.21 1000 Water 1.75 1.44e+003 1000 Soil 41.8 2.88e+003 1000 Sediment 56.5 1.3e+004 0 Persistence Time: 5.27e+003 hr
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