Try beta.chemspider
1,1'-(1,4-Piperazinediyl)bis[3-(2,3-dihydro-1H-inden-5-yloxy)-2-propanol]
c1cc2c(cc1OCC(CN3CCN(CC3)CC(COc4ccc5c(c4)CCC5)O)O)CCC2
InChI=1S/C28H38N2O4/c31-25(19-33-27-9-7-21-3-1-5-23(21)15-27)17-29-11-13-30(14-12-29)18-26(32)20-34-28-10-8-22-4-2-6-24(22)16-28/h7-10,15-16,25-26,31-32H,1-6,11-14,17-20H2
ATQXEYLKEGRIMQ-UHFFFAOYSA-N
CSID:2210678, http://www.chemspider.com/Chemical-Structure.2210678.html (accessed 14:32, May 6, 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) = 2.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.32 (Adapted Stein & Brown method) Melting Pt (deg C): 251.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.3E-016 (Modified Grain method) Subcooled liquid VP: 1.25E-013 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): 91.97 log Kow used: 2.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51263 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 : 3.51E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.871E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.47 (KowWin est) Log Kaw used: -13.843 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.313 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2624 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9610 (months ) Biowin4 (Primary Survey Model) : 2.8379 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1898 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4316 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): 1.67E-011 Pa (1.25E-013 mm Hg) Log Koa (Koawin est ): 16.313 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.8E+005 Octanol/air (Koa) model: 5.05E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 751.5596 E-12 cm3/molecule-sec Half-Life = 0.014 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.247 Min Ozone Reaction: OVERALL Ozone Rate Constant = 22.887499 E-17 cm3/molecule-sec Half-Life = 0.050 Days (at 7E11 mol/cm3) Half-Life = 1.202 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 517.1 Log Koc: 2.714 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 = 1.205 (BCF = 16.01) log Kow used: 2.47 (estimated) Volatilization from Water: Henry LC: 3.51E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.603E+012 hours (1.501E+011 days) Half-Life from Model Lake : 3.931E+013 hours (1.638E+012 days) Removal In Wastewater Treatment: Total removal: 3.01 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.91 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 0.0068 0.266 1000 Water 19.3 1.44e+003 1000 Soil 80.5 2.88e+003 1000 Sediment 0.157 1.3e+004 0 Persistence Time: 1.52e+003 hr
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