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(2-Butyl-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone
CCCCc1c(c2ccccc2o1)C(=O)c3ccc(cc3)O
InChI=1S/C19H18O3/c1-2-3-7-17-18(15-6-4-5-8-16(15)22-17)19(21)13-9-11-14(20)12-10-13/h4-6,8-12,20H,2-3,7H2,1H3
ZHGKQUXXASLVQQ-UHFFFAOYSA-N
CSID:87277, http://www.chemspider.com/Chemical-Structure.87277.html (accessed 03:29, 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) = 5.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.91 (Adapted Stein & Brown method) Melting Pt (deg C): 179.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.51E-009 (Modified Grain method) Subcooled liquid VP: 1.83E-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): 1.709 log Kow used: 5.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.895 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.08E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.022E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.23 (KowWin est) Log Kaw used: -8.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.913 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8932 Biowin2 (Non-Linear Model) : 0.8462 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8061 (weeks ) Biowin4 (Primary Survey Model) : 3.6411 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1277 Biowin6 (MITI Non-Linear Model): 0.0504 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7056 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): 2.44E-005 Pa (1.83E-007 mm Hg) Log Koa (Koawin est ): 13.913 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.123 Octanol/air (Koa) model: 20.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.816 Mackay model : 0.908 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.6278 E-12 cm3/molecule-sec Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.720 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.862 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.166E+005 Log Koc: 5.067 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 = 2.490 (BCF = 308.7) log Kow used: 5.23 (estimated) Volatilization from Water: Henry LC: 5.08E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.977E+007 hours (8.239E+005 days) Half-Life from Model Lake : 2.157E+008 hours (8.988E+006 days) Removal In Wastewater Treatment: Total removal: 83.77 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.05 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 0.00482 3.44 1000 Water 11.3 360 1000 Soil 67.6 720 1000 Sediment 21.1 3.24e+003 0 Persistence Time: 960 hr
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