N-[3-(2-Furyl)-3-phenylpropyl]-2,2-dimethyltetrahydro-2H-pyran-4-amine
CC1(CC(CCO1)NCCC(c2ccccc2)c3ccco3)C
InChI=1S/C20H27NO2/c1-20(2)15-17(11-14-23-20)21-12-10-18(19-9-6-13-22-19)16-7-4-3-5-8-16/h3-9,13,17-18,21H,10-12,14-15H2,1-2H3
MTBSKVFOKRVVFD-UHFFFAOYSA-N
CSID:3419308, http://www.chemspider.com/Chemical-Structure.3419308.html (accessed 10:31, Mar 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.65 (Adapted Stein & Brown method) Melting Pt (deg C): 140.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.12E-007 (Modified Grain method) Subcooled liquid VP: 1.33E-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): 6.628 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.831 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.11E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.675E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -7.680 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.590 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4036 Biowin2 (Non-Linear Model) : 0.0427 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2573 (weeks-months) Biowin4 (Primary Survey Model) : 3.2120 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1093 Biowin6 (MITI Non-Linear Model): 0.0216 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6325 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): 0.00177 Pa (1.33E-005 mm Hg) Log Koa (Koawin est ): 12.590 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00169 Octanol/air (Koa) model: 0.955 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0576 Mackay model : 0.119 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 221.4914 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.579 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0884 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.081E+005 Log Koc: 5.034 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 = 3.084 (BCF = 1214) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 5.11E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.028E+006 hours (8.452E+004 days) Half-Life from Model Lake : 2.213E+007 hours (9.22E+005 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 0.00315 1.16 1000 Water 8.87 900 1000 Soil 74.5 1.8e+003 1000 Sediment 16.7 8.1e+003 0 Persistence Time: 2.08e+003 hr
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