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1-[(4-Methylphenyl)sulfonyl]aziridine
Cc1ccc(cc1)S(=O)(=O)N2CC2
InChI=1S/C9H11NO2S/c1-8-2-4-9(5-3-8)13(11,12)10-6-7-10/h2-5H,6-7H2,1H3
VBNWSEVVMYMVLC-UHFFFAOYSA-N
CSID:487927, http://www.chemspider.com/Chemical-Structure.487927.html (accessed 17:34, May 23, 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) = 1.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 320.65 (Adapted Stein & Brown method) Melting Pt (deg C): 105.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000106 (Modified Grain method) Subcooled liquid VP: 0.000648 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): 2450 log Kow used: 1.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 797.85 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.90E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.123E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.48 (KowWin est) Log Kaw used: -4.393 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.873 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7083 Biowin2 (Non-Linear Model) : 0.6867 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6884 (weeks-months) Biowin4 (Primary Survey Model) : 3.4946 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2391 Biowin6 (MITI Non-Linear Model): 0.1292 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1574 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): 0.0864 Pa (0.000648 mm Hg) Log Koa (Koawin est ): 5.873 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.47E-005 Octanol/air (Koa) model: 1.83E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00125 Mackay model : 0.00277 Octanol/air (Koa) model: 1.47E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.6516 E-12 cm3/molecule-sec Half-Life = 6.476 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 77.712 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00201 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 525.8 Log Koc: 2.721 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 = 0.441 (BCF = 2.763) log Kow used: 1.48 (estimated) Volatilization from Water: Henry LC: 9.9E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 832 hours (34.67 days) Half-Life from Model Lake : 9194 hours (383.1 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 2.8 155 1000 Water 39.6 900 1000 Soil 57.5 1.8e+003 1000 Sediment 0.0989 8.1e+003 0 Persistence Time: 754 hr
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