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3-[(2-Ethylhexyl)oxy]-3-phenyl-2-benzofuran-1(3H)-one
CCCCC(CC)COC1(c2ccccc2C(=O)O1)c3ccccc3
InChI=1S/C22H26O3/c1-3-5-11-17(4-2)16-24-22(18-12-7-6-8-13-18)20-15-10-9-14-19(20)21(23)25-22/h6-10,12-15,17H,3-5,11,16H2,1-2H3
FPODYPBWBOOAMT-UHFFFAOYSA-N
CSID:2121383, http://www.chemspider.com/Chemical-Structure.2121383.html (accessed 03:11, May 15, 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) = 6.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.50 (Adapted Stein & Brown method) Melting Pt (deg C): 178.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.7E-009 (Modified Grain method) Subcooled liquid VP: 3.39E-007 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): 0.01102 log Kow used: 6.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015976 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.74E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.516E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.81 (KowWin est) Log Kaw used: -5.447 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.257 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4658 Biowin2 (Non-Linear Model) : 0.6840 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6910 (weeks-months) Biowin4 (Primary Survey Model) : 3.6992 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3893 Biowin6 (MITI Non-Linear Model): 0.2076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7370 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): 4.52E-005 Pa (3.39E-007 mm Hg) Log Koa (Koawin est ): 12.257 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0664 Octanol/air (Koa) model: 0.444 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.706 Mackay model : 0.842 Octanol/air (Koa) model: 0.973 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.9504 E-12 cm3/molecule-sec Half-Life = 0.346 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.147 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.774 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.481E+004 Log Koc: 4.542 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 = 4.547 (BCF = 3.524e+004) log Kow used: 6.81 (estimated) Volatilization from Water: Henry LC: 8.74E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.233E+004 hours (513.6 days) Half-Life from Model Lake : 1.346E+005 hours (5609 days) Removal In Wastewater Treatment: Total removal: 93.74 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.96 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 0.0843 8.29 1000 Water 2.17 900 1000 Soil 32.9 1.8e+003 1000 Sediment 64.8 8.1e+003 0 Persistence Time: 3.2e+003 hr
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