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3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-N-(4-methoxybenzyl)-3-phenyl-N-propyl-1-propanamine
CCCN(CCC(c1ccccc1)C2CCOC(C2)(C)C)Cc3ccc(cc3)OC
InChI=1S/C27H39NO2/c1-5-17-28(21-22-11-13-25(29-4)14-12-22)18-15-26(23-9-7-6-8-10-23)24-16-19-30-27(2,3)20-24/h6-14,24,26H,5,15-21H2,1-4H3
RJLPRFHBCYYQNW-UHFFFAOYSA-N
CSID:2694186, http://www.chemspider.com/Chemical-Structure.2694186.html (accessed 23:33, Apr 25, 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) = 7.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.45 (Adapted Stein & Brown method) Melting Pt (deg C): 185.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.04E-009 (Modified Grain method) Subcooled liquid VP: 1.43E-007 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): 0.01554 log Kow used: 7.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011449 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.054E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.31 (KowWin est) Log Kaw used: -8.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.505 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1307 Biowin2 (Non-Linear Model) : 0.0038 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7074 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8191 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0475 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9165 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): 1.91E-005 Pa (1.43E-007 mm Hg) Log Koa (Koawin est ): 15.505 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.157 Octanol/air (Koa) model: 785 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.85 Mackay model : 0.926 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 152.9843 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.839 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.135E+006 Log Koc: 6.055 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 = 4.385 (BCF = 2.428e+004) log Kow used: 7.31 (estimated) Volatilization from Water: Henry LC: 1.56E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.596E+006 hours (3.165E+005 days) Half-Life from Model Lake : 8.286E+007 hours (3.453E+006 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.16 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 0.00106 1.68 1000 Water 0.647 4.32e+003 1000 Soil 51.2 8.64e+003 1000 Sediment 48.2 3.89e+004 0 Persistence Time: 1.4e+004 hr
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