N-[4-(9-Acridinylamino)-3-methoxyphenyl]methanesulfonamide
COc1cc(ccc1Nc2c3ccccc3nc4c2cccc4)NS(=O)(=O)C
InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)
XCPGHVQEEXUHNC-UHFFFAOYSA-N
CSID:2094, http://www.chemspider.com/Chemical-Structure.2094.html (accessed 21:03, Dec 6, 2023)
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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.73 (Adapted Stein & Brown method) Melting Pt (deg C): 249.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-012 (Modified Grain method) MP (exp database): 235 deg C Subcooled liquid VP: 2.64E-010 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): 0.1236 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.074 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.032E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -14.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.053 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4584 Biowin2 (Non-Linear Model) : 0.0965 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1366 (months ) Biowin4 (Primary Survey Model) : 3.2488 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3297 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4726 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): 3.52E-008 Pa (2.64E-010 mm Hg) Log Koa (Koawin est ): 18.053 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 85.2 Octanol/air (Koa) model: 2.77E+005 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 = 401.8904 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.162 Min 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 : 2.825E+005 Log Koc: 5.451 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 = 2.298 (BCF = 198.4) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 1.68E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.913E+012 hours (2.88E+011 days) Half-Life from Model Lake : 7.541E+013 hours (3.142E+012 days) Removal In Wastewater Treatment: Total removal: 25.31 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 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 2.98e-006 0.639 1000 Water 8.63 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.97 1.3e+004 0 Persistence Time: 2.9e+003 hr
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