N-(2-Furylmethyl)-2-[2-isopropyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethanamine
CC(C)CCC1(CCOC(C1)C(C)C)CCNCc2ccco2
InChI=1S/C20H35NO2/c1-16(2)7-8-20(10-13-23-19(14-20)17(3)4)9-11-21-15-18-6-5-12-22-18/h5-6,12,16-17,19,21H,7-11,13-15H2,1-4H3
OWNGTDCHVSMLEV-UHFFFAOYSA-N
CSID:2929525, http://www.chemspider.com/Chemical-Structure.2929525.html (accessed 11:06, Apr 18, 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) = 6.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 370.13 (Adapted Stein & Brown method) Melting Pt (deg C): 126.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.27E-006 (Modified Grain method) Subcooled liquid VP: 4.37E-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): 0.6006 log Kow used: 6.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.2499 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.46E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.008E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.08 (KowWin est) Log Kaw used: -5.849 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.929 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2170 Biowin2 (Non-Linear Model) : 0.0037 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2923 (weeks-months) Biowin4 (Primary Survey Model) : 3.2640 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0034 Biowin6 (MITI Non-Linear Model): 0.0129 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7384 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): 0.00583 Pa (4.37E-005 mm Hg) Log Koa (Koawin est ): 11.929 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000515 Octanol/air (Koa) model: 0.208 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0183 Mackay model : 0.0396 Octanol/air (Koa) model: 0.943 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 223.0326 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.575 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0289 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.184E+004 Log Koc: 4.963 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 = 3.981 (BCF = 9580) log Kow used: 6.08 (estimated) Volatilization from Water: Henry LC: 3.46E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.034E+004 hours (1264 days) Half-Life from Model Lake : 3.312E+005 hours (1.38E+004 days) Removal In Wastewater Treatment: Total removal: 92.47 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.70 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 0.0186 1.15 1000 Water 3.68 900 1000 Soil 36.2 1.8e+003 1000 Sediment 60.1 8.1e+003 0 Persistence Time: 2.62e+003 hr
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