4-(3-{4,7-Dimethoxy-6-[2-(1-piperidinyl)ethoxy]-1-benzofuran-5-yl}-3-hydroxypropyl)phenol
COc1c2ccoc2c(c(c1C(CCc3ccc(cc3)O)O)OCCN4CCCCC4)OC
InChI=1S/C26H33NO6/c1-30-23-20-12-16-32-24(20)26(31-2)25(33-17-15-27-13-4-3-5-14-27)22(23)21(29)11-8-18-6-9-19(28)10-7-18/h6-7,9-10,12,16,21,28-29H,3-5,8,11,13-15,17H2,1-2H3
LIAPJIQUUKLLDZ-UHFFFAOYSA-N
CSID:35372, http://www.chemspider.com/Chemical-Structure.35372.html (accessed 19:31, Apr 19, 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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.42 (Adapted Stein & Brown method) Melting Pt (deg C): 252.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-015 (Modified Grain method) Subcooled liquid VP: 3.93E-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): 7.041 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.622 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.41E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.098E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: -17.744 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.284 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0503 Biowin2 (Non-Linear Model) : 0.9750 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9048 (months ) Biowin4 (Primary Survey Model) : 3.2345 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3146 Biowin6 (MITI Non-Linear Model): 0.0669 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8338 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): 5.24E-011 Pa (3.93E-013 mm Hg) Log Koa (Koawin est ): 22.284 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.73E+004 Octanol/air (Koa) model: 4.72E+009 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 = 382.4727 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.135 Min 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 : 1.036E+006 Log Koc: 6.015 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 = 2.147 (BCF = 140.3) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 4.41E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.834E+016 hours (1.181E+015 days) Half-Life from Model Lake : 3.091E+017 hours (1.288E+016 days) Removal In Wastewater Treatment: Total removal: 58.12 percent Total biodegradation: 0.54 percent Total sludge adsorption: 57.58 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 7.5e-007 0.671 1000 Water 7.59 1.44e+003 1000 Soil 84.2 2.88e+003 1000 Sediment 8.22 1.3e+004 0 Persistence Time: 3.12e+003 hr
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