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[3-(3-Chlorobenzyl)-1-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinyl]methanol
COCc1ccc(o1)CN2CCCC(C2)(Cc3cccc(c3)Cl)CO
InChI=1S/C20H26ClNO3/c1-24-13-19-7-6-18(25-19)12-22-9-3-8-20(14-22,15-23)11-16-4-2-5-17(21)10-16/h2,4-7,10,23H,3,8-9,11-15H2,1H3
UGVQFPGECPKZQK-UHFFFAOYSA-N
CSID:17318694, http://www.chemspider.com/Chemical-Structure.17318694.html (accessed 18:12, May 16, 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) = 4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.34 (Adapted Stein & Brown method) Melting Pt (deg C): 190.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.83E-011 (Modified Grain method) Subcooled liquid VP: 4.83E-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): 19.28 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 232.07 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.193E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -11.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.229 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1313 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7980 (months ) Biowin4 (Primary Survey Model) : 2.7671 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2079 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3424 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): 6.44E-007 Pa (4.83E-009 mm Hg) Log Koa (Koawin est ): 15.229 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.66 Octanol/air (Koa) model: 416 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 236.7323 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.542 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8171 Log Koc: 3.912 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 = 1.743 (BCF = 55.39) log Kow used: 4.02 (estimated) Volatilization from Water: Henry LC: 1.51E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.396E+009 hours (3.082E+008 days) Half-Life from Model Lake : 8.069E+010 hours (3.362E+009 days) Removal In Wastewater Treatment: Total removal: 30.99 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.66 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 0.000164 1.08 1000 Water 8.49 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 2.67 1.3e+004 0 Persistence Time: 2.92e+003 hr
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