Try beta.chemspider
2-({N-(2,5-Dimethoxyphenyl)-N-[(4-methylphenyl)sulfonyl]glycyl}amino)benzoic acid
Cc1ccc(cc1)S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)O)c3cc(ccc3OC)OC
InChI=1S/C24H24N2O7S/c1-16-8-11-18(12-9-16)34(30,31)26(21-14-17(32-2)10-13-22(21)33-3)15-23(27)25-20-7-5-4-6-19(20)24(28)29/h4-14H,15H2,1-3H3,(H,25,27)(H,28,29)
GLCKTRAXTIUZIZ-UHFFFAOYSA-N
CSID:3740556, http://www.chemspider.com/Chemical-Structure.3740556.html (accessed 07:35, Jul 9, 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) = 5.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 709.07 (Adapted Stein & Brown method) Melting Pt (deg C): 310.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.02E-017 (Modified Grain method) Subcooled liquid VP: 9.54E-014 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): 0.04393 log Kow used: 5.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.023959 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 : 6.20E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.737E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.05 (KowWin est) Log Kaw used: -16.596 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.646 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2224 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9710 (months ) Biowin4 (Primary Survey Model) : 3.4476 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3468 Biowin6 (MITI Non-Linear Model): 0.0326 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6648 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): 1.27E-011 Pa (9.54E-014 mm Hg) Log Koa (Koawin est ): 21.646 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.36E+005 Octanol/air (Koa) model: 1.09E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.9670 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.965 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3710 Log Koc: 3.569 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 = 0.750 (BCF = 5.623) log Kow used: 5.05 (estimated) Volatilization from Water: Henry LC: 6.2E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.079E+015 hours (8.661E+013 days) Half-Life from Model Lake : 2.268E+016 hours (9.448E+014 days) Removal In Wastewater Treatment: Total removal: 79.23 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.54 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 5.35e-005 1.93 1000 Water 5.96 1.44e+003 1000 Soil 73.8 2.88e+003 1000 Sediment 20.3 1.3e+004 0 Persistence Time: 3.56e+003 hr
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