Try beta.chemspider
1-(4-Benzyl-1-piperidinyl)-3-(2,5-dimethylphenoxy)-2-propanol
Cc1ccc(c(c1)OCC(CN2CCC(CC2)Cc3ccccc3)O)C
InChI=1S/C23H31NO2/c1-18-8-9-19(2)23(14-18)26-17-22(25)16-24-12-10-21(11-13-24)15-20-6-4-3-5-7-20/h3-9,14,21-22,25H,10-13,15-17H2,1-2H3
IRIGUKQDWFKMKD-UHFFFAOYSA-N
CSID:3275660, http://www.chemspider.com/Chemical-Structure.3275660.html (accessed 01:32, May 3, 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) = 5.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.77 (Adapted Stein & Brown method) Melting Pt (deg C): 185.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.75E-011 (Modified Grain method) Subcooled liquid VP: 2.7E-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): 1.772 log Kow used: 5.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8959 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-012 atm-m3/mole Group Method: 5.48E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.509E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.30 (KowWin est) Log Kaw used: -10.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.552 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9567 Biowin2 (Non-Linear Model) : 0.9348 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0625 (months ) Biowin4 (Primary Survey Model) : 3.0556 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1645 Biowin6 (MITI Non-Linear Model): 0.0405 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8931 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): 3.6E-007 Pa (2.7E-009 mm Hg) Log Koa (Koawin est ): 15.552 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.33 Octanol/air (Koa) model: 875 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 196.9922 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.652 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.118E+004 Log Koc: 4.787 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 = 2.735 (BCF = 542.9) log Kow used: 5.30 (estimated) Volatilization from Water: Henry LC: 5.48E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.009E+009 hours (8.37E+007 days) Half-Life from Model Lake : 2.191E+010 hours (9.131E+008 days) Removal In Wastewater Treatment: Total removal: 85.18 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.45 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 0.000753 1.3 1000 Water 4.96 1.44e+003 1000 Soil 66.4 2.88e+003 1000 Sediment 28.6 1.3e+004 0 Persistence Time: 3.87e+003 hr
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