Try beta.chemspider
1-(2,3-Dihydro-1-benzofuran-5-ylmethyl)-4-(1,3-thiazol-2-yl)piperazine
c1cc2c(cc1CN3CCN(CC3)c4nccs4)CCO2
InChI=1S/C16H19N3OS/c1-2-15-14(3-9-20-15)11-13(1)12-18-5-7-19(8-6-18)16-17-4-10-21-16/h1-2,4,10-11H,3,5-9,12H2
PZGCFBVHUMLXBW-UHFFFAOYSA-N
CSID:149902, http://www.chemspider.com/Chemical-Structure.149902.html (accessed 15:17, May 4, 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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.34 (Adapted Stein & Brown method) Melting Pt (deg C): 172.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-007 (Modified Grain method) Subcooled liquid VP: 3.72E-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): 258.3 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37416 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.689E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -10.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.443 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1538 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0148 (months ) Biowin4 (Primary Survey Model) : 2.8271 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1500 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6764 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): 0.000496 Pa (3.72E-006 mm Hg) Log Koa (Koawin est ): 13.443 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00605 Octanol/air (Koa) model: 6.81 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.179 Mackay model : 0.326 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 469.8192 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.392 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.952499 E-17 cm3/molecule-sec Half-Life = 0.105 Days (at 7E11 mol/cm3) Half-Life = 2.511 Hrs Fraction sorbed to airborne particulates (phi): 0.253 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1838 Log Koc: 3.264 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 = 1.713 (BCF = 51.69) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 1.19E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.542E+008 hours (3.559E+007 days) Half-Life from Model Lake : 9.318E+009 hours (3.883E+008 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 7.63e-006 0.449 1000 Water 10.2 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.348 1.3e+004 0 Persistence Time: 2.73e+003 hr
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