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1-[4-(2-Allyl-6-chlorophenoxy)butyl]-4-ethylpiperazine
CCN1CCN(CC1)CCCCOc2c(cccc2Cl)CC=C
InChI=1S/C19H29ClN2O/c1-3-8-17-9-7-10-18(20)19(17)23-16-6-5-11-22-14-12-21(4-2)13-15-22/h3,7,9-10H,1,4-6,8,11-16H2,2H3
VFFQKBADGQJMBX-UHFFFAOYSA-N
CSID:2233943, http://www.chemspider.com/Chemical-Structure.2233943.html (accessed 15:04, May 10, 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) = 4.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.88 (Adapted Stein & Brown method) Melting Pt (deg C): 154.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33E-007 (Modified Grain method) Subcooled liquid VP: 7.08E-006 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): 5.279 log Kow used: 4.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.964 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.796E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.87 (KowWin est) Log Kaw used: -8.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.074 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1808 Biowin2 (Non-Linear Model) : 0.0044 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6055 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6289 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0555 Biowin6 (MITI Non-Linear Model): 0.0128 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5962 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): 0.000944 Pa (7.08E-006 mm Hg) Log Koa (Koawin est ): 13.074 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00318 Octanol/air (Koa) model: 2.91 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.103 Mackay model : 0.203 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 241.5986 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.531 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.153 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.629E+005 Log Koc: 5.212 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 = 3.047 (BCF = 1115) log Kow used: 4.87 (estimated) Volatilization from Water: Henry LC: 1.53E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.024E+006 hours (2.927E+005 days) Half-Life from Model Lake : 7.662E+007 hours (3.193E+006 days) Removal In Wastewater Treatment: Total removal: 73.16 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.52 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 0.000252 1.02 1000 Water 3.16 4.32e+003 1000 Soil 85.4 8.64e+003 1000 Sediment 11.5 3.89e+004 0 Persistence Time: 8.99e+003 hr
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