Try beta.chemspider
3-(2,5-Dimethoxyphenyl)-7-hydroxy-8-[(4-methyl-1-piperazinyl)methyl]-2H-chromen-2-one
CN1CCN(CC1)Cc2c(ccc3c2oc(=O)c(c3)c4cc(ccc4OC)OC)O
InChI=1S/C23H26N2O5/c1-24-8-10-25(11-9-24)14-19-20(26)6-4-15-12-18(23(27)30-22(15)19)17-13-16(28-2)5-7-21(17)29-3/h4-7,12-13,26H,8-11,14H2,1-3H3
GNEXXHHXMDNJNQ-UHFFFAOYSA-N
CSID:4849062, http://www.chemspider.com/Chemical-Structure.4849062.html (accessed 04:15, May 1, 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) = 2.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.71 (Adapted Stein & Brown method) Melting Pt (deg C): 244.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-013 (Modified Grain method) Subcooled liquid VP: 4.42E-011 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): 1116 log Kow used: 2.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2560.1 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 : 1.80E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.856E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.30 (KowWin est) Log Kaw used: -18.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.433 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6954 Biowin2 (Non-Linear Model) : 0.9019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8628 (months ) Biowin4 (Primary Survey Model) : 3.1024 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1915 Biowin6 (MITI Non-Linear Model): 0.0196 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9818 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): 5.89E-009 Pa (4.42E-011 mm Hg) Log Koa (Koawin est ): 20.433 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 509 Octanol/air (Koa) model: 6.65E+007 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 = 273.7588 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.131 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.776E+004 Log Koc: 4.990 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 = 1.068 (BCF = 11.71) log Kow used: 2.30 (estimated) Volatilization from Water: Henry LC: 1.8E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.59E+016 hours (2.746E+015 days) Half-Life from Model Lake : 7.189E+017 hours (2.995E+016 days) Removal In Wastewater Treatment: Total removal: 2.64 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.54 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 3.71e-009 0.504 1000 Water 17.5 1.44e+003 1000 Soil 82.4 2.88e+003 1000 Sediment 0.105 1.3e+004 0 Persistence Time: 2.19e+003 hr
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