Try beta.chemspider
3-(4-Fluorophenyl)-7-hydroxy-8-[(4-methyl-1-piperazinyl)methyl]-2H-chromen-2-one
CN1CCN(CC1)Cc2c(ccc3c2oc(=O)c(c3)c4ccc(cc4)F)O
InChI=1S/C21H21FN2O3/c1-23-8-10-24(11-9-23)13-18-19(25)7-4-15-12-17(21(26)27-20(15)18)14-2-5-16(22)6-3-14/h2-7,12,25H,8-11,13H2,1H3
XAMXIYROZKUSPZ-UHFFFAOYSA-N
CSID:4594243, http://www.chemspider.com/Chemical-Structure.4594243.html (accessed 13:27, Jun 17, 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) = 2.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.73 (Adapted Stein & Brown method) Melting Pt (deg C): 221.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.65E-012 (Modified Grain method) Subcooled liquid VP: 1.09E-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): 1879 log Kow used: 2.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9012.7 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 : 6.00E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.232E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.34 (KowWin est) Log Kaw used: -15.610 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.950 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3584 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6651 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0223 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0491 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2741 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): 1.45E-007 Pa (1.09E-009 mm Hg) Log Koa (Koawin est ): 17.950 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.6 Octanol/air (Koa) model: 2.19E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 256.9079 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.976 Min 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.061E+005 Log Koc: 5.486 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 = 1.098 (BCF = 12.53) log Kow used: 2.34 (estimated) Volatilization from Water: Henry LC: 6E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.873E+014 hours (7.804E+012 days) Half-Life from Model Lake : 2.043E+015 hours (8.513E+013 days) Removal In Wastewater Treatment: Total removal: 2.71 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.62 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 2.38e-008 0.522 1000 Water 15.2 4.32e+003 1000 Soil 84.7 8.64e+003 1000 Sediment 0.102 3.89e+004 0 Persistence Time: 4.1e+003 hr
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