1-(2,3-Dihydro-1,4-benzodioxin-5-yl)piperazine
c1cc(c2c(c1)OCCO2)N3CCNCC3 CopyCopied
InChI=1S/C12H16N2O2/c1-2-10(14-6-4-13-5-7-14)12-11(3-1)15-8-9-16-12/h1-3,13H,4-9H2 CopyCopied
WVLHGCRWEHCIOT-UHFFFAOYSA-N CopyCopied
CSID:59265, http://www.chemspider.com/Chemical-Structure.59265.html (accessed 22:17, Jul 27, 2016) CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 344.33 (Adapted Stein & Brown method) Melting Pt (deg C): 122.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-005 (Modified Grain method) Subcooled liquid VP: 0.00018 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): 1.522e+004 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 61129 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.656E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -9.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.735 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8551 Biowin2 (Non-Linear Model) : 0.9632 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3658 (weeks-months) Biowin4 (Primary Survey Model) : 3.4395 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5388 Biowin6 (MITI Non-Linear Model): 0.3699 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7118 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): 0.024 Pa (0.00018 mm Hg) Log Koa (Koawin est ): 10.735 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000125 Octanol/air (Koa) model: 0.0133 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00449 Mackay model : 0.0099 Octanol/air (Koa) model: 0.516 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 319.7517 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.085 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0072 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 195.1 Log Koc: 2.290 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 = 0.527 (BCF = 3.366) log Kow used: 1.59 (estimated) Volatilization from Water: Henry LC: 1.75E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.965E+007 hours (2.069E+006 days) Half-Life from Model Lake : 5.417E+008 hours (2.257E+007 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 0.000195 0.803 1000 Water 31.2 900 1000 Soil 68.8 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.22e+003 hr
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