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{Benzyl[(4-methylphenyl)sulfonyl]amino}acetate
Cc1ccc(cc1)S(=O)(=O)N(Cc2ccccc2)CC(=O)[O-]
InChI=1S/C16H17NO4S/c1-13-7-9-15(10-8-13)22(20,21)17(12-16(18)19)11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,18,19)/p-1
KVTANZMSACMJTP-UHFFFAOYSA-M
CSID:3293816, http://www.chemspider.com/Chemical-Structure.3293816.html (accessed 15:46, Jun 16, 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) = 2.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.38 (Adapted Stein & Brown method) Melting Pt (deg C): 203.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-009 (Modified Grain method) Subcooled liquid VP: 8.09E-008 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): 153.7 log Kow used: 2.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45.745 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 : 2.69E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.844E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.56 (KowWin est) Log Kaw used: -8.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.519 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8509 Biowin2 (Non-Linear Model) : 0.8165 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8052 (weeks ) Biowin4 (Primary Survey Model) : 3.7089 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0523 Biowin6 (MITI Non-Linear Model): 0.0205 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0290 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): 1.08E-005 Pa (8.09E-008 mm Hg) Log Koa (Koawin est ): 11.519 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.278 Octanol/air (Koa) model: 0.0811 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.909 Mackay model : 0.957 Octanol/air (Koa) model: 0.866 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.7902 E-12 cm3/molecule-sec Half-Life = 0.491 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.890 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1776 Log Koc: 3.249 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: 2.56 (estimated) Volatilization from Water: Henry LC: 2.69E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.89E+007 hours (1.621E+006 days) Half-Life from Model Lake : 4.243E+008 hours (1.768E+007 days) Removal In Wastewater Treatment: Total removal: 3.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.17 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 0.00753 11.8 1000 Water 18.4 360 1000 Soil 81.4 720 1000 Sediment 0.141 3.24e+003 0 Persistence Time: 753 hr
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