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N-(1,3-Benzodioxol-5-ylmethyl)-2-(2-isopropyl-4-phenyltetrahydro-2H-pyran-4-yl)ethanamine
CC(C)C1CC(CCO1)(CCNCc2ccc3c(c2)OCO3)c4ccccc4
InChI=1S/C24H31NO3/c1-18(2)23-15-24(11-13-26-23,20-6-4-3-5-7-20)10-12-25-16-19-8-9-21-22(14-19)28-17-27-21/h3-9,14,18,23,25H,10-13,15-17H2,1-2H3
CNIGJORLWLOETQ-UHFFFAOYSA-N
CSID:2219189, http://www.chemspider.com/Chemical-Structure.2219189.html (accessed 18:26, May 28, 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) = 4.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.40 (Adapted Stein & Brown method) Melting Pt (deg C): 192.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.52E-009 (Modified Grain method) Subcooled liquid VP: 2.03E-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): 3.831 log Kow used: 4.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.695 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.612E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.71 (KowWin est) Log Kaw used: -8.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.995 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3782 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1644 (months ) Biowin4 (Primary Survey Model) : 3.1628 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0682 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2598 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): 2.71E-005 Pa (2.03E-007 mm Hg) Log Koa (Koawin est ): 12.995 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.111 Octanol/air (Koa) model: 2.43 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.8 Mackay model : 0.899 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 394.9207 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.500 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs Fraction sorbed to airborne particulates (phi): 0.849 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4256 Log Koc: 3.629 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 = 2.929 (BCF = 848.9) log Kow used: 4.71 (estimated) Volatilization from Water: Henry LC: 1.27E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.005E+006 hours (3.752E+005 days) Half-Life from Model Lake : 9.823E+007 hours (4.093E+006 days) Removal In Wastewater Treatment: Total removal: 66.44 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.84 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 0.00277 0.529 1000 Water 7.93 1.44e+003 1000 Soil 79.4 2.88e+003 1000 Sediment 12.7 1.3e+004 0 Persistence Time: 2.82e+003 hr
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