Try beta.chemspider
2-{[2-Chloro-5-(phenylsulfonyl)benzoyl]amino}benzoic acid
c1ccc(cc1)S(=O)(=O)c2ccc(c(c2)C(=O)Nc3ccccc3C(=O)O)Cl
InChI=1S/C20H14ClNO5S/c21-17-11-10-14(28(26,27)13-6-2-1-3-7-13)12-16(17)19(23)22-18-9-5-4-8-15(18)20(24)25/h1-12H,(H,22,23)(H,24,25)
CLAUJSRBKSRTGQ-UHFFFAOYSA-N
CSID:18346717, http://www.chemspider.com/Chemical-Structure.18346717.html (accessed 14:54, May 21, 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) = 4.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.97 (Adapted Stein & Brown method) Melting Pt (deg C): 280.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.8E-015 (Modified Grain method) Subcooled liquid VP: 4.57E-012 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): 0.1757 log Kow used: 4.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13425 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 : 8.43E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.118E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.85 (KowWin est) Log Kaw used: -16.463 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.313 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8823 Biowin2 (Non-Linear Model) : 0.8809 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1293 (months ) Biowin4 (Primary Survey Model) : 3.3005 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0834 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7955 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): 6.09E-010 Pa (4.57E-012 mm Hg) Log Koa (Koawin est ): 21.313 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.92E+003 Octanol/air (Koa) model: 5.05E+008 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 = 5.8017 E-12 cm3/molecule-sec Half-Life = 1.844 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.123 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 : 941.6 Log Koc: 2.974 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: 4.85 (estimated) Volatilization from Water: Henry LC: 8.43E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.416E+015 hours (5.901E+013 days) Half-Life from Model Lake : 1.545E+016 hours (6.438E+014 days) Removal In Wastewater Treatment: Total removal: 72.39 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.75 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 1.35e-006 44.3 1000 Water 6.7 1.44e+003 1000 Soil 78.6 2.88e+003 1000 Sediment 14.7 1.3e+004 0 Persistence Time: 3.34e+003 hr
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