3-Benzyl-4,8-dimethyl-7-(pentyloxy)-2H-chromen-2-one
CCCCCOc1ccc2c(c(c(=O)oc2c1C)Cc3ccccc3)C
InChI=1S/C23H26O3/c1-4-5-9-14-25-21-13-12-19-16(2)20(15-18-10-7-6-8-11-18)23(24)26-22(19)17(21)3/h6-8,10-13H,4-5,9,14-15H2,1-3H3
XIQRGZNXMGSESY-UHFFFAOYSA-N
CSID:20196355, http://www.chemspider.com/Chemical-Structure.20196355.html (accessed 13:30, Mar 29, 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) = 5.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.69 (Adapted Stein & Brown method) Melting Pt (deg C): 183.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-009 (Modified Grain method) Subcooled liquid VP: 8.92E-008 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): 0.1116 log Kow used: 5.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.072311 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.77E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.099E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.55 (KowWin est) Log Kaw used: -2.946 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.496 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6987 Biowin2 (Non-Linear Model) : 0.9480 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8017 (weeks ) Biowin4 (Primary Survey Model) : 3.7668 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2176 Biowin6 (MITI Non-Linear Model): 0.0514 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3031 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): 1.19E-005 Pa (8.92E-008 mm Hg) Log Koa (Koawin est ): 8.496 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.252 Octanol/air (Koa) model: 7.69E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.901 Mackay model : 0.953 Octanol/air (Koa) model: 0.00612 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 336.0833 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.914 Min Ozone Reaction: OVERALL Ozone Rate Constant = 60.547501 E-17 cm3/molecule-sec Half-Life = 0.019 Days (at 7E11 mol/cm3) Half-Life = 27.255 Min Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.827E+004 Log Koc: 4.451 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 = 3.575 (BCF = 3761) log Kow used: 5.55 (estimated) Volatilization from Water: Henry LC: 2.77E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 41.48 hours (1.728 days) Half-Life from Model Lake : 609.5 hours (25.39 days) Removal In Wastewater Treatment: Total removal: 88.90 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.07 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0195 0.285 1000 Water 11.6 360 1000 Soil 48 720 1000 Sediment 40.4 3.24e+003 0 Persistence Time: 729 hr
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