4-{[4-(Diphenylmethyl)-1-piperazinyl]methyl}-5,7,8-trimethyl-2H-chromen-2-one
Cc1cc(c2c(cc(=O)oc2c1C)CN3CCN(CC3)C(c4ccccc4)c5ccccc5)C
InChI=1S/C30H32N2O2/c1-21-18-22(2)28-26(19-27(33)34-30(28)23(21)3)20-31-14-16-32(17-15-31)29(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-13,18-19,29H,14-17,20H2,1-3H3
AYSZTLSXILRAML-UHFFFAOYSA-N
CSID:1439691, http://www.chemspider.com/Chemical-Structure.1439691.html (accessed 21:35, Mar 28, 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) = 5.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.53 (Adapted Stein & Brown method) Melting Pt (deg C): 258.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-013 (Modified Grain method) Subcooled liquid VP: 8.06E-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): 0.1519 log Kow used: 5.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.071326 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.860E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.84 (KowWin est) Log Kaw used: -12.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.092 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7159 Biowin2 (Non-Linear Model) : 0.8242 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6491 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6519 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1207 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3650 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): 1.07E-008 Pa (8.06E-011 mm Hg) Log Koa (Koawin est ): 18.092 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 279 Octanol/air (Koa) model: 3.03E+005 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 = 257.3342 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.926 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 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 : 2.222E+007 Log Koc: 7.347 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 = 3.793 (BCF = 6208) log Kow used: 5.84 (estimated) Volatilization from Water: Henry LC: 1.37E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.092E+010 hours (3.788E+009 days) Half-Life from Model Lake : 9.918E+011 hours (4.133E+010 days) Removal In Wastewater Treatment: Total removal: 91.33 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.57 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 0.000271 0.667 1000 Water 1.44 4.32e+003 1000 Soil 62.5 8.64e+003 1000 Sediment 36.1 3.89e+004 0 Persistence Time: 1.2e+004 hr
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