1-[3-(5-Methoxy-1,2,3,4-tetrahydro-1-naphthalenyl)propyl]-4-phenylpiperazine
COC1=CC=CC2=C1CCCC2CCCN3CCN(CC3)C4=CC=CC=C4
InChI=1S/C24H32N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h2-4,6,10-12,14,20H,5,7-9,13,15-19H2,1H3
JGCUFOXBUYJGBX-UHFFFAOYSA-N
CSID:8536888, http://www.chemspider.com/Chemical-Structure.8536888.html (accessed 00:00, Apr 19, 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) = 6.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.63 (Adapted Stein & Brown method) Melting Pt (deg C): 194.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.46E-009 (Modified Grain method) Subcooled liquid VP: 2.67E-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): 0.1904 log Kow used: 6.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.42142 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.38E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.124E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.36 (KowWin est) Log Kaw used: -8.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.372 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5328 Biowin2 (Non-Linear Model) : 0.1959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6982 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6908 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0795 Biowin6 (MITI Non-Linear Model): 0.0107 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6057 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): 3.56E-005 Pa (2.67E-007 mm Hg) Log Koa (Koawin est ): 14.372 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0843 Octanol/air (Koa) model: 57.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.753 Mackay model : 0.871 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 329.9858 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.338 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.812 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.78E+005 Log Koc: 5.679 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 = 4.198 (BCF = 1.578e+004) log Kow used: 6.36 (estimated) Volatilization from Water: Henry LC: 2.38E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.697E+006 hours (1.957E+005 days) Half-Life from Model Lake : 5.124E+007 hours (2.135E+006 days) Removal In Wastewater Treatment: Total removal: 93.21 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.43 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 0.000922 0.778 1000 Water 0.949 4.32e+003 1000 Soil 53.3 8.64e+003 1000 Sediment 45.8 3.89e+004 0 Persistence Time: 1.26e+004 hr
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