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1-{4-[(4-Chlorobenzyl)oxy]-3-ethoxyphenyl}-N-(tetrahydro-2-furanylmethyl)methanamine
CCOc1cc(ccc1OCc2ccc(cc2)Cl)CNCC3CCCO3
InChI=1S/C21H26ClNO3/c1-2-24-21-12-17(13-23-14-19-4-3-11-25-19)7-10-20(21)26-15-16-5-8-18(22)9-6-16/h5-10,12,19,23H,2-4,11,13-15H2,1H3
XLHNXCABZJCWMU-UHFFFAOYSA-N
CSID:2233006, http://www.chemspider.com/Chemical-Structure.2233006.html (accessed 13:06, Apr 26, 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) = 4.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.41 (Adapted Stein & Brown method) Melting Pt (deg C): 184.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.51E-009 (Modified Grain method) Subcooled liquid VP: 3.04E-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): 5.763 log Kow used: 4.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2634 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.67E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.587E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.55 (KowWin est) Log Kaw used: -10.635 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.185 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4565 Biowin2 (Non-Linear Model) : 0.1027 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0614 (months ) Biowin4 (Primary Survey Model) : 3.3278 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1422 Biowin6 (MITI Non-Linear Model): 0.0142 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3210 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): 4.05E-005 Pa (3.04E-007 mm Hg) Log Koa (Koawin est ): 15.185 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.074 Octanol/air (Koa) model: 376 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.728 Mackay model : 0.856 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 161.5542 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.794 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.792 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.975E+004 Log Koc: 4.599 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 = 2.800 (BCF = 631) log Kow used: 4.55 (estimated) Volatilization from Water: Henry LC: 5.67E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.002E+009 hours (8.342E+007 days) Half-Life from Model Lake : 2.184E+010 hours (9.1E+008 days) Removal In Wastewater Treatment: Total removal: 58.63 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.09 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 1.15e-005 1.59 1000 Water 7.56 1.44e+003 1000 Soil 84.1 2.88e+003 1000 Sediment 8.38 1.3e+004 0 Persistence Time: 3.12e+003 hr
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