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6-(3-Phenoxypropyl)-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-ol
c1ccc(cc1)CCC2Cc3cc(c(cc3O2)CCCOc4ccccc4)O
InChI=1S/C25H26O3/c26-24-17-21-16-23(14-13-19-8-3-1-4-9-19)28-25(21)18-20(24)10-7-15-27-22-11-5-2-6-12-22/h1-6,8-9,11-12,17-18,23,26H,7,10,13-16H2
WPWMIRXEAPDWIV-UHFFFAOYSA-N
CSID:110700, http://www.chemspider.com/Chemical-Structure.110700.html (accessed 18:12, Apr 26, 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) = 7.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.62 (Adapted Stein & Brown method) Melting Pt (deg C): 212.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.71E-011 (Modified Grain method) Subcooled liquid VP: 3.65E-009 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): 0.007761 log Kow used: 7.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.001153 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-011 atm-m3/mole Group Method: 1.54E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.355E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.42 (KowWin est) Log Kaw used: -9.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.523 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3691 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1312 (months ) Biowin4 (Primary Survey Model) : 3.3056 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1450 Biowin6 (MITI Non-Linear Model): 0.0510 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3161 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): 4.87E-007 Pa (3.65E-009 mm Hg) Log Koa (Koawin est ): 16.523 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.16 Octanol/air (Koa) model: 8.18E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.6951 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.912 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.593E+006 Log Koc: 6.662 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 = 4.240 (BCF = 1.738e+004) log Kow used: 7.42 (estimated) Volatilization from Water: Henry LC: 1.54E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.357E+006 hours (3.065E+005 days) Half-Life from Model Lake : 8.026E+007 hours (3.344E+006 days) Removal In Wastewater Treatment: Total removal: 93.96 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 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 0.0146 1.82 1000 Water 1.41 1.44e+003 1000 Soil 32.5 2.88e+003 1000 Sediment 66 1.3e+004 0 Persistence Time: 4.88e+003 hr
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