Try beta.chemspider
4-{[4-(Diphenylmethyl)-1-piperazinyl]methyl}-6-ethyl-7-hydroxy-2H-chromen-2-one
CCc1cc2c(cc(=O)oc2cc1O)CN3CCN(CC3)C(c4ccccc4)c5ccccc5
InChI=1S/C29H30N2O3/c1-2-21-17-25-24(18-28(33)34-27(25)19-26(21)32)20-30-13-15-31(16-14-30)29(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,17-19,29,32H,2,13-16,20H2,1H3
QNLCXTSPMLRNRM-UHFFFAOYSA-N
CSID:4617958, http://www.chemspider.com/Chemical-Structure.4617958.html (accessed 13:06, May 26, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.77 (Adapted Stein & Brown method) Melting Pt (deg C): 269.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-015 (Modified Grain method) Subcooled liquid VP: 1.4E-012 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): 4.728 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.6458 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 : 1.56E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.631E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -16.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.945 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7215 Biowin2 (Non-Linear Model) : 0.7810 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8508 (months ) Biowin4 (Primary Survey Model) : 2.8258 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2338 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4657 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): 1.87E-010 Pa (1.4E-012 mm Hg) Log Koa (Koawin est ): 20.945 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.61E+004 Octanol/air (Koa) model: 2.16E+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 = 281.7420 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.334 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 2.544E+007 Log Koc: 7.406 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 = 2.959 (BCF = 908.9) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 1.56E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.002E+014 hours (3.334E+013 days) Half-Life from Model Lake : 8.729E+015 hours (3.637E+014 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 7.83e-006 0.627 1000 Water 7.03 1.44e+003 1000 Soil 80.7 2.88e+003 1000 Sediment 12.3 1.3e+004 0 Persistence Time: 3.25e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight