Try beta.chemspider
1-(4-Benzyl-1-piperidinyl)-3-[(3,4,5-trimethoxybenzyl)oxy]-2-propanol
COc1cc(cc(c1OC)OC)COCC(CN2CCC(CC2)Cc3ccccc3)O
InChI=1S/C25H35NO5/c1-28-23-14-21(15-24(29-2)25(23)30-3)17-31-18-22(27)16-26-11-9-20(10-12-26)13-19-7-5-4-6-8-19/h4-8,14-15,20,22,27H,9-13,16-18H2,1-3H3
NANKYEPWTSKDJD-UHFFFAOYSA-N
CSID:2141683, http://www.chemspider.com/Chemical-Structure.2141683.html (accessed 02:50, May 6, 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) = 3.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.14 (Adapted Stein & Brown method) Melting Pt (deg C): 222.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.24E-013 (Modified Grain method) Subcooled liquid VP: 4.2E-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): 24.4 log Kow used: 3.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.275 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.09E-017 atm-m3/mole Group Method: 3.79E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.505E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (KowWin est) Log Kaw used: -14.682 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.102 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7276 Biowin2 (Non-Linear Model) : 0.8169 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9192 (months ) Biowin4 (Primary Survey Model) : 3.2274 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1845 Biowin6 (MITI Non-Linear Model): 0.0260 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2014 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): 5.6E-009 Pa (4.2E-011 mm Hg) Log Koa (Koawin est ): 18.102 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 536 Octanol/air (Koa) model: 3.1E+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 = 331.2437 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.249 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 1.666E+004 Log Koc: 4.222 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 = 1.285 (BCF = 19.28) log Kow used: 3.42 (estimated) Volatilization from Water: Henry LC: 3.79E-016 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.202E+012 hours (1.334E+011 days) Half-Life from Model Lake : 3.493E+013 hours (1.455E+012 days) Removal In Wastewater Treatment: Total removal: 11.34 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.17 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 5.68e-005 0.775 1000 Water 9.37 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.659 1.3e+004 0 Persistence Time: 2.81e+003 hr
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