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5-{4-[(4-Hydroxyphenyl)amino]-1-phthalazinyl}-2-methyl-N-(2-methyl-2-propanyl)benzenesulfonamide
Cc1ccc(cc1S(=O)(=O)NC(C)(C)C)c2c3ccccc3c(nn2)Nc4ccc(cc4)O
InChI=1S/C25H26N4O3S/c1-16-9-10-17(15-22(16)33(31,32)29-25(2,3)4)23-20-7-5-6-8-21(20)24(28-27-23)26-18-11-13-19(30)14-12-18/h5-15,29-30H,1-4H3,(H,26,28)
PBJIAOIUJQMROT-UHFFFAOYSA-N
CSID:20202545, http://www.chemspider.com/Chemical-Structure.20202545.html (accessed 11:34, May 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 695.83 (Adapted Stein & Brown method) Melting Pt (deg C): 304.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.82E-018 (Modified Grain method) Subcooled liquid VP: 1.03E-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): 0.07257 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0010225 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.559E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -17.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.061 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2801 Biowin2 (Non-Linear Model) : 0.0033 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8114 (months ) Biowin4 (Primary Survey Model) : 2.8897 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5568 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3555 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-012 Pa (1.03E-014 mm Hg) Log Koa (Koawin est ): 22.061 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18E+006 Octanol/air (Koa) model: 2.82E+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 = 127.2830 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.008 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.306E+006 Log Koc: 6.116 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 = 3.117 (BCF = 1308) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 1.94E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.491E+015 hours (2.705E+014 days) Half-Life from Model Lake : 7.081E+016 hours (2.95E+015 days) Removal In Wastewater Treatment: Total removal: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 0.000153 2.02 1000 Water 6.32 1.44e+003 1000 Soil 76 2.88e+003 1000 Sediment 17.7 1.3e+004 0 Persistence Time: 3.45e+003 hr
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