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N-(4-Phenyl-2-butanyl)-9H-xanthene-9-carboxamide
CC(CCc1ccccc1)NC(=O)C2c3ccccc3Oc4c2cccc4
InChI=1S/C24H23NO2/c1-17(15-16-18-9-3-2-4-10-18)25-24(26)23-19-11-5-7-13-21(19)27-22-14-8-6-12-20(22)23/h2-14,17,23H,15-16H2,1H3,(H,25,26)
SATBWDBTOYGUSA-UHFFFAOYSA-N
CSID:2188958, http://www.chemspider.com/Chemical-Structure.2188958.html (accessed 11:38, May 13, 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) = 6.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.31 (Adapted Stein & Brown method) Melting Pt (deg C): 226.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.43E-011 (Modified Grain method) Subcooled liquid VP: 4.94E-009 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): 0.002977 log Kow used: 6.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0078622 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.00E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.419E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.05 (KowWin est) Log Kaw used: -9.911 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.961 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1569 Biowin2 (Non-Linear Model) : 0.9971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1692 (months ) Biowin4 (Primary Survey Model) : 3.4824 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0111 Biowin6 (MITI Non-Linear Model): 0.0283 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9988 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): 6.59E-007 Pa (4.94E-009 mm Hg) Log Koa (Koawin est ): 15.961 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.55 Octanol/air (Koa) model: 2.24E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.1548 E-12 cm3/molecule-sec Half-Life = 0.296 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.550 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.217E+006 Log Koc: 6.717 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 = 3.955 (BCF = 9021) log Kow used: 6.05 (estimated) Volatilization from Water: Henry LC: 3E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.69E+008 hours (1.537E+007 days) Half-Life from Model Lake : 4.025E+009 hours (1.677E+008 days) Removal In Wastewater Treatment: Total removal: 92.36 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.59 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 0.002 7.1 1000 Water 2.29 1.44e+003 1000 Soil 49.2 2.88e+003 1000 Sediment 48.5 1.3e+004 0 Persistence Time: 5.26e+003 hr
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