8-[(Diethylamino)methyl]-7-hydroxy-4-phenyl-2H-chromen-2-one
CCN(CC)Cc1c(ccc2c1oc(=O)cc2c3ccccc3)O
InChI=1S/C20H21NO3/c1-3-21(4-2)13-17-18(22)11-10-15-16(12-19(23)24-20(15)17)14-8-6-5-7-9-14/h5-12,22H,3-4,13H2,1-2H3
FFIWPKDKGYYXEH-UHFFFAOYSA-N
CSID:4470469, http://www.chemspider.com/Chemical-Structure.4470469.html (accessed 17:16, Mar 28, 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.42 (Adapted Stein & Brown method) Melting Pt (deg C): 204.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-010 (Modified Grain method) Subcooled liquid VP: 8.93E-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): 1614 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 315.14 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.12E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.926E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -11.894 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.624 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8064 Biowin2 (Non-Linear Model) : 0.9517 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4483 (weeks-months) Biowin4 (Primary Survey Model) : 3.3667 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1808 Biowin6 (MITI Non-Linear Model): 0.0442 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6240 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): 1.19E-006 Pa (8.93E-009 mm Hg) Log Koa (Koawin est ): 14.624 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.52 Octanol/air (Koa) model: 103 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 164.1508 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.782 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.343E+005 Log Koc: 5.128 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 = 1.402 (BCF = 25.24) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 3.12E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.375E+010 hours (1.406E+009 days) Half-Life from Model Lake : 3.681E+011 hours (1.534E+010 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 3.36e-005 0.643 1000 Water 14.2 900 1000 Soil 85.6 1.8e+003 1000 Sediment 0.182 8.1e+003 0 Persistence Time: 1.72e+003 hr
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