1-[2-(3,4-Dimethoxyphenyl)ethyl]-4-[3-(3-iodophenyl)propyl]piperazine
Ic1cccc(c1)CCCN2CCN(CC2)CCc3ccc(OC)c(OC)c3
InChI=1S/C23H31IN2O2/c1-27-22-9-8-20(18-23(22)28-2)10-12-26-15-13-25(14-16-26)11-4-6-19-5-3-7-21(24)17-19/h3,5,7-9,17-18H,4,6,10-16H2,1-2H3
ZDEVJNLEVDGMDG-UHFFFAOYSA-N
CSID:9702323, http://www.chemspider.com/Chemical-Structure.9702323.html (accessed 13:42, 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) = 5.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.99 (Adapted Stein & Brown method) Melting Pt (deg C): 215.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-010 (Modified Grain method) Subcooled liquid VP: 1.83E-008 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): 0.3481 log Kow used: 5.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14429 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-013 atm-m3/mole Group Method: 8.68E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.158E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.10 (KowWin est) Log Kaw used: -11.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.371 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2838 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2861 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4485 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7479 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4304 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): 2.44E-006 Pa (1.83E-008 mm Hg) Log Koa (Koawin est ): 16.371 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.23 Octanol/air (Koa) model: 5.77E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 250.8896 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.512 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.283E+005 Log Koc: 5.862 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 = 3.228 (BCF = 1692) log Kow used: 5.10 (estimated) Volatilization from Water: Henry LC: 8.68E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.5E+009 hours (6.249E+007 days) Half-Life from Model Lake : 1.636E+010 hours (6.817E+008 days) Removal In Wastewater Treatment: Total removal: 80.63 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.94 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 8.42e-005 1.02 1000 Water 2.74 4.32e+003 1000 Soil 80.7 8.64e+003 1000 Sediment 16.6 3.89e+004 0 Persistence Time: 9.67e+003 hr
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