2-{2-[2-(4-Propoxyphenoxy)ethoxy]ethyl}-1,2,3,4-tetrahydroisoquinoline
CCCOc1ccc(cc1)OCCOCCN2CCc3ccccc3C2
InChI=1S/C22H29NO3/c1-2-14-25-21-7-9-22(10-8-21)26-17-16-24-15-13-23-12-11-19-5-3-4-6-20(19)18-23/h3-10H,2,11-18H2,1H3
ABEGEZWDEVDBPF-UHFFFAOYSA-N
CSID:1423102, http://www.chemspider.com/Chemical-Structure.1423102.html (accessed 10:19, 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) = 4.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.80 (Adapted Stein & Brown method) Melting Pt (deg C): 175.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.01E-008 (Modified Grain method) Subcooled liquid VP: 7.41E-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): 8.731 log Kow used: 4.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1279 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.077E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.48 (KowWin est) Log Kaw used: -9.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.741 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3442 Biowin2 (Non-Linear Model) : 0.0680 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9590 (months ) Biowin4 (Primary Survey Model) : 3.1228 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2327 Biowin6 (MITI Non-Linear Model): 0.0763 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0762 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): 9.88E-005 Pa (7.41E-007 mm Hg) Log Koa (Koawin est ): 13.741 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0304 Octanol/air (Koa) model: 13.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.523 Mackay model : 0.708 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 172.8922 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.742 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.616 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.401E+004 Log Koc: 4.532 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 = 2.750 (BCF = 561.7) log Kow used: 4.48 (estimated) Volatilization from Water: Henry LC: 1.34E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.238E+007 hours (3.432E+006 days) Half-Life from Model Lake : 8.987E+008 hours (3.745E+007 days) Removal In Wastewater Treatment: Total removal: 54.97 percent Total biodegradation: 0.51 percent Total sludge adsorption: 54.46 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 0.000144 1.48 1000 Water 7.73 1.44e+003 1000 Soil 85 2.88e+003 1000 Sediment 7.29 1.3e+004 0 Persistence Time: 3.08e+003 hr
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