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3-{2-Oxo-2-[4-(1-pyrrolidinyl)phenyl]ethoxy}-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one
c1cc(ccc1C(=O)COc2ccc3c(c2)oc(=O)c4c3CCCC4)N5CCCC5
InChI=1S/C25H25NO4/c27-23(17-7-9-18(10-8-17)26-13-3-4-14-26)16-29-19-11-12-21-20-5-1-2-6-22(20)25(28)30-24(21)15-19/h7-12,15H,1-6,13-14,16H2
YPTJNKIJQYIIAJ-UHFFFAOYSA-N
CSID:1648397, http://www.chemspider.com/Chemical-Structure.1648397.html (accessed 00:13, May 3, 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) = 5.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.47 (Adapted Stein & Brown method) Melting Pt (deg C): 239.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.18E-012 (Modified Grain method) Subcooled liquid VP: 8.81E-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): 0.1274 log Kow used: 5.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.87157 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.14E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.742E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.10 (KowWin est) Log Kaw used: -9.428 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.528 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6631 Biowin2 (Non-Linear Model) : 0.7173 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1123 (months ) Biowin4 (Primary Survey Model) : 3.2615 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3484 Biowin6 (MITI Non-Linear Model): 0.1000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8829 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): 1.17E-007 Pa (8.81E-010 mm Hg) Log Koa (Koawin est ): 14.528 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25.5 Octanol/air (Koa) model: 82.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 289.3297 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.617 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.072E+004 Log Koc: 4.030 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 = 2.390 (BCF = 245.7) log Kow used: 5.10 (estimated) Volatilization from Water: Henry LC: 9.14E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.287E+008 hours (5.361E+006 days) Half-Life from Model Lake : 1.404E+009 hours (5.849E+007 days) Removal In Wastewater Treatment: Total removal: 80.63 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.94 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 0.000521 0.0251 1000 Water 8.25 1.44e+003 1000 Soil 60.5 2.88e+003 1000 Sediment 31.3 1.3e+004 0 Persistence Time: 2.3e+003 hr
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