Try beta.chemspider
3-(4-Chlorophenyl)-7-hydroxy-4-methyl-8-[(4-methyl-1-piperazinyl)methyl]-2H-chromen-2-one
CC1=C(C(=O)OC2=C1C=CC(=C2CN3CCN(CC3)C)O)C4=CC=C(C=C4)Cl
InChI=1S/C22H23ClN2O3/c1-14-17-7-8-19(26)18(13-25-11-9-24(2)10-12-25)21(17)28-22(27)20(14)15-3-5-16(23)6-4-15/h3-8,26H,9-13H2,1-2H3
NSOCEIMJVDDWHZ-UHFFFAOYSA-N
CSID:5541064, http://www.chemspider.com/Chemical-Structure.5541064.html (accessed 06:23, May 21, 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) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.70 (Adapted Stein & Brown method) Melting Pt (deg C): 236.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.4E-013 (Modified Grain method) Subcooled liquid VP: 1.41E-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): 173.8 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1090 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 : 5.97E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.235E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -15.612 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.942 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2547 Biowin2 (Non-Linear Model) : 0.0158 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7981 (months ) Biowin4 (Primary Survey Model) : 2.7995 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1568 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6824 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): 1.88E-008 Pa (1.41E-010 mm Hg) Log Koa (Koawin est ): 18.942 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 160 Octanol/air (Koa) model: 2.15E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 264.1222 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.157 Min Ozone Reaction: OVERALL Ozone Rate Constant = 163.799988 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.075 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.166E+005 Log Koc: 5.713 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 = 1.861 (BCF = 72.69) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 5.97E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.959E+014 hours (8.161E+012 days) Half-Life from Model Lake : 2.137E+015 hours (8.903E+013 days) Removal In Wastewater Treatment: Total removal: 9.71 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 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 2.89e-007 0.143 1000 Water 9.56 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.536 1.3e+004 0 Persistence Time: 2.79e+003 hr
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