Try beta.chemspider
(4-{3-[Bis(4-chlorophenyl)methoxy]-2-hydroxypropyl}-1-piperazinyl)(2-furyl)methanone
c1cc(oc1)C(=O)N2CCN(CC2)CC(COC(c3ccc(cc3)Cl)c4ccc(cc4)Cl)O
InChI=1S/C25H26Cl2N2O4/c26-20-7-3-18(4-8-20)24(19-5-9-21(27)10-6-19)33-17-22(30)16-28-11-13-29(14-12-28)25(31)23-2-1-15-32-23/h1-10,15,22,24,30H,11-14,16-17H2
UHBDYBANODMKLT-UHFFFAOYSA-N
CSID:2827341, http://www.chemspider.com/Chemical-Structure.2827341.html (accessed 10:40, Apr 25, 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) = 2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 590.99 (Adapted Stein & Brown method) Melting Pt (deg C): 255.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.74E-016 (Modified Grain method) Subcooled liquid VP: 2.82E-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): 3.792 log Kow used: 2.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 74.567 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.35E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.484E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (KowWin est) Log Kaw used: -18.467 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.207 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0340 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5467 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8481 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3194 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3462 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): 3.76E-011 Pa (2.82E-013 mm Hg) Log Koa (Koawin est ): 21.207 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.98E+004 Octanol/air (Koa) model: 3.95E+008 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 = 191.9474 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.669 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 3.323E+004 Log Koc: 4.522 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 = 0.763 (BCF = 5.8) log Kow used: 2.74 (estimated) Volatilization from Water: Henry LC: 8.35E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.551E+017 hours (6.463E+015 days) Half-Life from Model Lake : 1.692E+018 hours (7.051E+016 days) Removal In Wastewater Treatment: Total removal: 4.00 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.89 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 1.11e-007 1.34 1000 Water 9.05 4.32e+003 1000 Soil 90.8 8.64e+003 1000 Sediment 0.136 3.89e+004 0 Persistence Time: 5.62e+003 hr
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