Try beta.chemspider
[3-({[4-(1H-Pyrazol-1-yl)benzyl](3-pyridinylsulfonyl)amino}methyl)phenoxy]acetic acid
c1cc(cc(c1)OCC(=O)O)CN(Cc2ccc(cc2)n3cccn3)S(=O)(=O)c4cccnc4
InChI=1S/C24H22N4O5S/c29-24(30)18-33-22-5-1-4-20(14-22)17-27(34(31,32)23-6-2-11-25-15-23)16-19-7-9-21(10-8-19)28-13-3-12-26-28/h1-15H,16-18H2,(H,29,30)
MFFBXYNKZHTCEY-UHFFFAOYSA-N
CSID:13358608, http://www.chemspider.com/Chemical-Structure.13358608.html (accessed 03:10, Apr 24, 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) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 670.35 (Adapted Stein & Brown method) Melting Pt (deg C): 292.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-015 (Modified Grain method) Subcooled liquid VP: 1.03E-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): 20.14 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 50.304 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 : 1.35E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.439E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -20.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.698 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5698 Biowin2 (Non-Linear Model) : 0.0736 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2340 (months ) Biowin4 (Primary Survey Model) : 3.6013 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3073 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4218 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): 1.37E-010 Pa (1.03E-012 mm Hg) Log Koa (Koawin est ): 22.698 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18E+004 Octanol/air (Koa) model: 1.22E+010 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 = 115.8057 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.108 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 : 6.969E+004 Log Koc: 4.843 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: 2.44 (estimated) Volatilization from Water: Henry LC: 1.35E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.487E+018 hours (3.953E+017 days) Half-Life from Model Lake : 1.035E+020 hours (4.312E+018 days) Removal In Wastewater Treatment: Total removal: 2.94 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.84 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 1.48e-009 2.22 1000 Water 15.4 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 0.118 1.3e+004 0 Persistence Time: 2.32e+003 hr
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