Try beta.chemspider
3-(4-Bromophenyl)-8-[(4-ethyl-1-piperazinyl)methyl]-7-hydroxy-2-methyl-4H-chromen-4-one
CCN1CCN(CC1)Cc2c(ccc3c2oc(c(c3=O)c4ccc(cc4)Br)C)O
InChI=1S/C23H25BrN2O3/c1-3-25-10-12-26(13-11-25)14-19-20(27)9-8-18-22(28)21(15(2)29-23(18)19)16-4-6-17(24)7-5-16/h4-9,27H,3,10-14H2,1-2H3
AGCDNMDHDKQHOB-UHFFFAOYSA-N
CSID:1179962, http://www.chemspider.com/Chemical-Structure.1179962.html (accessed 01:31, Apr 24, 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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.87 (Adapted Stein & Brown method) Melting Pt (deg C): 237.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.26E-013 (Modified Grain method) Subcooled liquid VP: 1.23E-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): 11.15 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 158.52 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.95E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.379E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -16.694 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.984 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2635 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5186 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5529 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1515 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6399 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): 1.64E-008 Pa (1.23E-010 mm Hg) Log Koa (Koawin est ): 20.984 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 183 Octanol/air (Koa) model: 2.37E+008 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 = 431.0518 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.866 Min Ozone Reaction: OVERALL Ozone Rate Constant = 126.000000 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 1.289E+005 Log Koc: 5.110 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 = 1.767 (BCF = 58.45) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 4.95E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.53E+015 hours (1.054E+014 days) Half-Life from Model Lake : 2.76E+016 hours (1.15E+015 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 9.23e-009 0.16 1000 Water 3.78 4.32e+003 1000 Soil 92.8 8.64e+003 1000 Sediment 3.43 3.89e+004 0 Persistence Time: 8.36e+003 hr
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