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N-[(4-Methoxyphenyl)sulfonyl]-N-methylglycine
CN(CC(=O)O)S(=O)(=O)c1ccc(cc1)OC
InChI=1S/C10H13NO5S/c1-11(7-10(12)13)17(14,15)9-5-3-8(16-2)4-6-9/h3-6H,7H2,1-2H3,(H,12,13)
AVGHWDMNPUHFBQ-UHFFFAOYSA-N
CSID:321985, http://www.chemspider.com/Chemical-Structure.321985.html (accessed 06:22, Jun 1, 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) = 0.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.28 (Adapted Stein & Brown method) Melting Pt (deg C): 166.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-007 (Modified Grain method) Subcooled liquid VP: 4.94E-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): 2.457e+004 log Kow used: 0.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15951 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.360E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.38 (KowWin est) Log Kaw used: -9.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.516 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8287 Biowin2 (Non-Linear Model) : 0.9019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9327 (weeks ) Biowin4 (Primary Survey Model) : 3.9364 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4003 Biowin6 (MITI Non-Linear Model): 0.1746 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6860 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): 0.000659 Pa (4.94E-006 mm Hg) Log Koa (Koawin est ): 9.516 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00455 Octanol/air (Koa) model: 0.000805 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.141 Mackay model : 0.267 Octanol/air (Koa) model: 0.0605 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.7265 E-12 cm3/molecule-sec Half-Life = 0.779 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.351 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.204 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 18.52 Log Koc: 1.268 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 = 0.500 (BCF = 3.162) log Kow used: 0.38 (estimated) Volatilization from Water: Henry LC: 1.79E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.267E+007 hours (2.194E+006 days) Half-Life from Model Lake : 5.746E+008 hours (2.394E+007 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000503 18.7 1000 Water 37.8 360 1000 Soil 62.2 720 1000 Sediment 0.0706 3.24e+003 0 Persistence Time: 587 hr
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