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N-[(4-Methylphenyl)sulfonyl]glycine
Cc1ccc(cc1)S(=O)(=O)NCC(=O)O
InChI=1S/C9H11NO4S/c1-7-2-4-8(5-3-7)15(13,14)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
VDKFCCZUCXYILI-UHFFFAOYSA-N
CSID:63819, http://www.chemspider.com/Chemical-Structure.63819.html (accessed 00:47, Apr 25, 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) = 0.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.03 (Adapted Stein & Brown method) Melting Pt (deg C): 158.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.5E-007 (Modified Grain method) Subcooled liquid VP: 1.04E-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): 2.176e+004 log Kow used: 0.64 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 8270 mg/L (18 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27799 mg/L Wat Sol (Exper. database match) = 8270.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.238E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.64 (KowWin est) Log Kaw used: -8.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.847 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7658 Biowin2 (Non-Linear Model) : 0.7258 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9823 (weeks ) Biowin4 (Primary Survey Model) : 3.8340 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3350 Biowin6 (MITI Non-Linear Model): 0.1492 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2954 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): 0.00139 Pa (1.04E-005 mm Hg) Log Koa (Koawin est ): 8.847 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00216 Octanol/air (Koa) model: 0.000173 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0725 Mackay model : 0.148 Octanol/air (Koa) model: 0.0136 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.2589 E-12 cm3/molecule-sec Half-Life = 1.295 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.541 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.11 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 33.51 Log Koc: 1.525 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: 0.64 (estimated) Volatilization from Water: Henry LC: 1.52E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.832E+006 hours (2.43E+005 days) Half-Life from Model Lake : 6.362E+007 hours (2.651E+006 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.00383 31.1 1000 Water 36.9 360 1000 Soil 63.1 720 1000 Sediment 0.0702 3.24e+003 0 Persistence Time: 593 hr
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