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N-[2-(2-Thienyl)ethyl]-2-(9H-xanthen-9-yl)acetamide
c1ccc2c(c1)C(c3ccccc3O2)CC(=O)NCCc4cccs4
InChI=1S/C21H19NO2S/c23-21(22-12-11-15-6-5-13-25-15)14-18-16-7-1-3-9-19(16)24-20-10-4-2-8-17(18)20/h1-10,13,18H,11-12,14H2,(H,22,23)
RLAVHCVBPTVKER-UHFFFAOYSA-N
CSID:4456303, http://www.chemspider.com/Chemical-Structure.4456303.html (accessed 02:29, Jul 8, 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) = 4.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.42 (Adapted Stein & Brown method) Melting Pt (deg C): 226.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.16E-011 (Modified Grain method) Subcooled liquid VP: 4.63E-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): 0.02971 log Kow used: 4.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.039438 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.891E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.93 (KowWin est) Log Kaw used: -10.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.229 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0326 Biowin2 (Non-Linear Model) : 0.9843 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1649 (months ) Biowin4 (Primary Survey Model) : 3.4891 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1182 Biowin6 (MITI Non-Linear Model): 0.0458 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7547 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): 6.17E-007 Pa (4.63E-009 mm Hg) Log Koa (Koawin est ): 15.229 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.86 Octanol/air (Koa) model: 416 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 = 55.3093 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.321 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 : 1.711E+006 Log Koc: 6.233 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 = 3.098 (BCF = 1253) log Kow used: 4.93 (estimated) Volatilization from Water: Henry LC: 1.23E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.898E+008 hours (3.708E+007 days) Half-Life from Model Lake : 9.707E+009 hours (4.045E+008 days) Removal In Wastewater Treatment: Total removal: 75.36 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.70 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 0.00139 4.64 1000 Water 6.46 1.44e+003 1000 Soil 76.6 2.88e+003 1000 Sediment 16.9 1.3e+004 0 Persistence Time: 3.39e+003 hr
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