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N-{4-[(2,6-Dimethoxy-4-pyrimidinyl)sulfamoyl]phenyl}-2-(4-methoxyphenyl)acetamide
COc1ccc(cc1)CC(=O)Nc2ccc(cc2)S(=O)(=O)Nc3cc(nc(n3)OC)OC
InChI=1S/C21H22N4O6S/c1-29-16-8-4-14(5-9-16)12-19(26)22-15-6-10-17(11-7-15)32(27,28)25-18-13-20(30-2)24-21(23-18)31-3/h4-11,13H,12H2,1-3H3,(H,22,26)(H,23,24,25)
DFNNPNCKXDEDKL-UHFFFAOYSA-N
CSID:872304, http://www.chemspider.com/Chemical-Structure.872304.html (accessed 14:13, May 4, 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 659.98 (Adapted Stein & Brown method) Melting Pt (deg C): 287.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.4E-015 (Modified Grain method) Subcooled liquid VP: 1.95E-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): 0.9352 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7394 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.548E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -17.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.775 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1898 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8825 (months ) Biowin4 (Primary Survey Model) : 3.5545 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0799 Biowin6 (MITI Non-Linear Model): 0.0078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4171 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): 2.6E-010 Pa (1.95E-012 mm Hg) Log Koa (Koawin est ): 20.775 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15E+004 Octanol/air (Koa) model: 1.46E+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 = 203.1893 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.632 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 : 1.074E+004 Log Koc: 4.031 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 = 2.139 (BCF = 137.7) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 2.01E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.237E+015 hours (2.599E+014 days) Half-Life from Model Lake : 6.804E+016 hours (2.835E+015 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 9.13e-007 1.26 1000 Water 8.89 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.24 1.3e+004 0 Persistence Time: 2.87e+003 hr
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