1-(4-Chlorobenzyl)-4-(2-furylmethyl)piperazine
c1cc(oc1)CN2CCN(CC2)Cc3ccc(cc3)Cl
InChI=1S/C16H19ClN2O/c17-15-5-3-14(4-6-15)12-18-7-9-19(10-8-18)13-16-2-1-11-20-16/h1-6,11H,7-10,12-13H2
JTAOECLXXWKSFX-UHFFFAOYSA-N
CSID:644884, http://www.chemspider.com/Chemical-Structure.644884.html (accessed 15:45, 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) = 3.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.47 (Adapted Stein & Brown method) Melting Pt (deg C): 139.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-006 (Modified Grain method) Subcooled liquid VP: 3.44E-005 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): 349.3 log Kow used: 3.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1419.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.11E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.640E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.05 (KowWin est) Log Kaw used: -8.680 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.730 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0162 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8404 (months ) Biowin4 (Primary Survey Model) : 2.6869 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2914 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8786 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): 0.00459 Pa (3.44E-005 mm Hg) Log Koa (Koawin est ): 11.730 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000654 Octanol/air (Koa) model: 0.132 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0231 Mackay model : 0.0497 Octanol/air (Koa) model: 0.913 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 294.4160 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.157 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0364 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.217E+005 Log Koc: 5.085 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 = 1.651 (BCF = 44.77) log Kow used: 3.05 (estimated) Volatilization from Water: Henry LC: 5.11E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.954E+007 hours (8.141E+005 days) Half-Life from Model Lake : 2.131E+008 hours (8.881E+006 days) Removal In Wastewater Treatment: Total removal: 6.14 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.01 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 0.000263 0.872 1000 Water 10.5 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.297 1.3e+004 0 Persistence Time: 2.68e+003 hr
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