1,3-Benzodioxol-5-yl[4-(3-chlorophenyl)-1-piperazinyl]methanone
c1cc(cc(c1)Cl)N2CCN(CC2)C(=O)c3ccc4c(c3)OCO4
InChI=1S/C18H17ClN2O3/c19-14-2-1-3-15(11-14)20-6-8-21(9-7-20)18(22)13-4-5-16-17(10-13)24-12-23-16/h1-5,10-11H,6-9,12H2
ZEIRMDOGVJTSDH-UHFFFAOYSA-N
CSID:646738, http://www.chemspider.com/Chemical-Structure.646738.html (accessed 03:25, Apr 20, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.11 (Adapted Stein & Brown method) Melting Pt (deg C): 196.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.04E-009 (Modified Grain method) Subcooled liquid VP: 1.95E-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): 205 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6823.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.728E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -11.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.944 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2889 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9043 (months ) Biowin4 (Primary Survey Model) : 3.0829 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1127 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9258 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): 2.6E-005 Pa (1.95E-007 mm Hg) Log Koa (Koawin est ): 12.944 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.115 Octanol/air (Koa) model: 2.16 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.806 Mackay model : 0.902 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 333.4308 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.097 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Fraction sorbed to airborne particulates (phi): 0.854 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 103.7 Log Koc: 2.016 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 = 0.663 (BCF = 4.602) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 1.64E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.629E+009 hours (2.762E+008 days) Half-Life from Model Lake : 7.232E+010 hours (3.013E+009 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 9.18e-006 0.672 1000 Water 28.4 1.44e+003 1000 Soil 71.5 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.69e+003 hr
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