Try beta.chemspider
8-[(4-Methylphenyl)sulfonyl]-1,4-dioxa-8-azaspiro[4.5]decane
Cc1ccc(cc1)S(=O)(=O)N2CCC3(CC2)OCCO3
InChI=1S/C14H19NO4S/c1-12-2-4-13(5-3-12)20(16,17)15-8-6-14(7-9-15)18-10-11-19-14/h2-5H,6-11H2,1H3
AIUOOZWKSYNHFG-UHFFFAOYSA-N
CSID:1677767, http://www.chemspider.com/Chemical-Structure.1677767.html (accessed 21:17, Jul 28, 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) = 2.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.01 (Adapted Stein & Brown method) Melting Pt (deg C): 168.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-007 (Modified Grain method) Subcooled liquid VP: 4.74E-006 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): 111.4 log Kow used: 2.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 322.73 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.02E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.550E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.41 (KowWin est) Log Kaw used: -7.542 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.952 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2180 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2377 (months ) Biowin4 (Primary Survey Model) : 3.1773 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0907 Biowin6 (MITI Non-Linear Model): 0.0249 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4862 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): 0.000632 Pa (4.74E-006 mm Hg) Log Koa (Koawin est ): 9.952 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00475 Octanol/air (Koa) model: 0.0022 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.146 Mackay model : 0.275 Octanol/air (Koa) model: 0.15 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.6041 E-12 cm3/molecule-sec Half-Life = 0.270 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.241 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.211 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 101.8 Log Koc: 2.008 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 = 1.155 (BCF = 14.3) log Kow used: 2.41 (estimated) Volatilization from Water: Henry LC: 7.02E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.438E+006 hours (5.993E+004 days) Half-Life from Model Lake : 1.569E+007 hours (6.537E+005 days) Removal In Wastewater Treatment: Total removal: 2.86 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.76 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 0.00497 6.48 1000 Water 16 1.44e+003 1000 Soil 83.9 2.88e+003 1000 Sediment 0.116 1.3e+004 0 Persistence Time: 2.25e+003 hr
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