Try beta.chemspider
2-[(1-Benzyl-4-piperidinyl)methyl]-5-hydroxy-6-methoxy-1-indanone
O=C2c1cc(OC)c(O)cc1CC2CC4CCN(Cc3ccccc3)CC4
InChI=1S/C23H27NO3/c1-27-22-14-20-18(13-21(22)25)12-19(23(20)26)11-16-7-9-24(10-8-16)15-17-5-3-2-4-6-17/h2-6,13-14,16,19,25H,7-12,15H2,1H3
DSMISVLYMKJMLP-UHFFFAOYSA-N
CSID:9678036, http://www.chemspider.com/Chemical-Structure.9678036.html (accessed 10:11, Apr 23, 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) = 4.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.61 (Adapted Stein & Brown method) Melting Pt (deg C): 211.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.01E-011 (Modified Grain method) Subcooled liquid VP: 3.89E-009 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): 6.445 log Kow used: 4.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.867 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.992E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.56 (KowWin est) Log Kaw used: -13.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.618 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8056 Biowin2 (Non-Linear Model) : 0.6629 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0597 (months ) Biowin4 (Primary Survey Model) : 3.0634 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0170 Biowin6 (MITI Non-Linear Model): 0.0111 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4056 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): 5.19E-007 Pa (3.89E-009 mm Hg) Log Koa (Koawin est ): 17.618 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.78 Octanol/air (Koa) model: 1.02E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 181.8266 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.706 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.209E+005 Log Koc: 5.344 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 = 1.974 (BCF = 94.12) log Kow used: 4.56 (estimated) Volatilization from Water: Henry LC: 2.14E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.23E+011 hours (2.179E+010 days) Half-Life from Model Lake : 5.706E+012 hours (2.377E+011 days) Removal In Wastewater Treatment: Total removal: 59.15 percent Total biodegradation: 0.55 percent Total sludge adsorption: 58.60 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 2.98e-006 1.41 1000 Water 7.54 1.44e+003 1000 Soil 83.9 2.88e+003 1000 Sediment 8.55 1.3e+004 0 Persistence Time: 3.13e+003 hr
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