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N-{2-[2-Isopropyl-4-(4-methylphenyl)tetrahydro-2H-pyran-4-yl]ethyl}-1-phenylethanamine
Cc1ccc(cc1)C2(CCOC(C2)C(C)C)CCNC(C)c3ccccc3
InChI=1S/C25H35NO/c1-19(2)24-18-25(15-17-27-24,23-12-10-20(3)11-13-23)14-16-26-21(4)22-8-6-5-7-9-22/h5-13,19,21,24,26H,14-18H2,1-4H3
NKGXTFCIHUTLTA-UHFFFAOYSA-N
CSID:3023425, http://www.chemspider.com/Chemical-Structure.3023425.html (accessed 02:04, Jul 4, 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) = 7.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.61 (Adapted Stein & Brown method) Melting Pt (deg C): 167.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.03E-008 (Modified Grain method) Subcooled liquid VP: 8.89E-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): 0.05334 log Kow used: 7.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11623 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.96E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.732E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.00 (KowWin est) Log Kaw used: -7.390 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.390 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3788 Biowin2 (Non-Linear Model) : 0.0209 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1421 (months ) Biowin4 (Primary Survey Model) : 3.1368 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0464 Biowin6 (MITI Non-Linear Model): 0.0069 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2307 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): 0.000119 Pa (8.89E-007 mm Hg) Log Koa (Koawin est ): 14.390 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0253 Octanol/air (Koa) model: 60.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.478 Mackay model : 0.669 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.2410 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.935 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.573 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.054E+006 Log Koc: 6.023 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 = 4.809 (BCF = 6.442e+004) log Kow used: 7.00 (estimated) Volatilization from Water: Henry LC: 9.96E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.124E+006 hours (4.683E+004 days) Half-Life from Model Lake : 1.226E+007 hours (5.109E+005 days) Removal In Wastewater Treatment: Total removal: 93.84 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.07 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 0.0038 1.87 1000 Water 1.35 1.44e+003 1000 Soil 40.6 2.88e+003 1000 Sediment 58.1 1.3e+004 0 Persistence Time: 5.72e+003 hr
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