Try beta.chemspider
4-[(4-Methylphenyl)sulfonyl]morpholine
Cc1ccc(cc1)S(=O)(=O)N2CCOCC2
InChI=1S/C11H15NO3S/c1-10-2-4-11(5-3-10)16(13,14)12-6-8-15-9-7-12/h2-5H,6-9H2,1H3
NBTTYMBZXDHFCP-UHFFFAOYSA-N
CSID:72830, http://www.chemspider.com/Chemical-Structure.72830.html (accessed 07:22, 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) = 1.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.54 (Adapted Stein & Brown method) Melting Pt (deg C): 133.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.06E-006 (Modified Grain method) Subcooled liquid VP: 6.28E-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): 2456 log Kow used: 1.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4003 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.542E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.21 (KowWin est) Log Kaw used: -6.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.411 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3400 Biowin2 (Non-Linear Model) : 0.0366 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5824 (weeks-months) Biowin4 (Primary Survey Model) : 3.4213 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1490 Biowin6 (MITI Non-Linear Model): 0.0566 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6547 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): 0.00837 Pa (6.28E-005 mm Hg) Log Koa (Koawin est ): 7.411 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000358 Octanol/air (Koa) model: 6.32E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0128 Mackay model : 0.0279 Octanol/air (Koa) model: 0.000506 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.0433 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.688 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0203 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 179.5 Log Koc: 2.254 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 = 0.230 (BCF = 1.699) log Kow used: 1.21 (estimated) Volatilization from Water: Henry LC: 1.54E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.906E+004 hours (2461 days) Half-Life from Model Lake : 6.444E+005 hours (2.685E+004 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.11 3.38 1000 Water 41.4 900 1000 Soil 58.4 1.8e+003 1000 Sediment 0.0924 8.1e+003 0 Persistence Time: 837 hr
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