Try beta.chemspider
4-[(4-Benzyl-1-piperidinyl)methyl]-6,7-dimethyl-2H-chromen-2-one
Cc1cc2c(cc(=O)oc2cc1C)CN3CCC(CC3)Cc4ccccc4
InChI=1S/C24H27NO2/c1-17-12-22-21(15-24(26)27-23(22)13-18(17)2)16-25-10-8-20(9-11-25)14-19-6-4-3-5-7-19/h3-7,12-13,15,20H,8-11,14,16H2,1-2H3
ZRLNLUMLJFMMAB-UHFFFAOYSA-N
CSID:2977147, http://www.chemspider.com/Chemical-Structure.2977147.html (accessed 09:45, Apr 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) = 5.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.45 (Adapted Stein & Brown method) Melting Pt (deg C): 212.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-010 (Modified Grain method) Subcooled liquid VP: 2.12E-008 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): 0.5458 log Kow used: 5.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.099751 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 : 7.27E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.882E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.85 (KowWin est) Log Kaw used: -7.527 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.377 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8365 Biowin2 (Non-Linear Model) : 0.9631 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0832 (months ) Biowin4 (Primary Survey Model) : 3.0665 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1273 Biowin6 (MITI Non-Linear Model): 0.0242 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8702 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): 2.83E-006 Pa (2.12E-008 mm Hg) Log Koa (Koawin est ): 13.377 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06 Octanol/air (Koa) model: 5.85 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.975 Mackay model : 0.988 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.2217 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.884 Hrs 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): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.889E+005 Log Koc: 5.897 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 = 3.802 (BCF = 6343) log Kow used: 5.85 (estimated) Volatilization from Water: Henry LC: 7.27E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.531E+006 hours (6.38E+004 days) Half-Life from Model Lake : 1.67E+007 hours (6.96E+005 days) Removal In Wastewater Treatment: Total removal: 91.39 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.63 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 0.011 0.942 1000 Water 3.49 1.44e+003 1000 Soil 41.4 2.88e+003 1000 Sediment 55.1 1.3e+004 0 Persistence Time: 3.66e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight