2-[2,2-Dimethyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]-N-(2-furylmethyl)ethanamine
CC(C)CCC1(CCOC(C1)(C)C)CCNCc2ccco2
InChI=1S/C19H33NO2/c1-16(2)7-8-19(10-13-22-18(3,4)15-19)9-11-20-14-17-6-5-12-21-17/h5-6,12,16,20H,7-11,13-15H2,1-4H3
SMWWVQMZQWETQU-UHFFFAOYSA-N
CSID:2834356, http://www.chemspider.com/Chemical-Structure.2834356.html (accessed 01:43, Apr 19, 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) = 5.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.39 (Adapted Stein & Brown method) Melting Pt (deg C): 122.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.46E-006 (Modified Grain method) Subcooled liquid VP: 7.89E-005 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): 1.778 log Kow used: 5.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.924 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.61E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.925E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.62 (KowWin est) Log Kaw used: -5.972 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.592 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0398 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1112 (months ) Biowin4 (Primary Survey Model) : 3.1308 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1442 Biowin6 (MITI Non-Linear Model): 0.0355 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9462 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): 0.0105 Pa (7.89E-005 mm Hg) Log Koa (Koawin est ): 11.592 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000285 Octanol/air (Koa) model: 0.0959 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0102 Mackay model : 0.0223 Octanol/air (Koa) model: 0.885 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.9680 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.623 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0163 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.419E+004 Log Koc: 4.645 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 = 3.631 (BCF = 4274) log Kow used: 5.62 (estimated) Volatilization from Water: Henry LC: 2.61E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.934E+004 hours (1639 days) Half-Life from Model Lake : 4.293E+005 hours (1.789E+004 days) Removal In Wastewater Treatment: Total removal: 89.62 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.86 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 0.0152 1.25 1000 Water 4.5 1.44e+003 1000 Soil 47.2 2.88e+003 1000 Sediment 48.2 1.3e+004 0 Persistence Time: 3.31e+003 hr
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