2-(4-Isopropylphenyl)-4H-chromen-4-one
CC(C)c1ccc(cc1)c2cc(=O)c3ccccc3o2
InChI=1S/C18H16O2/c1-12(2)13-7-9-14(10-8-13)18-11-16(19)15-5-3-4-6-17(15)20-18/h3-12H,1-2H3
PYTOHIUBXSJKQH-UHFFFAOYSA-N
CSID:2081141, http://www.chemspider.com/Chemical-Structure.2081141.html (accessed 06:12, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.66 (Adapted Stein & Brown method) Melting Pt (deg C): 136.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-006 (Modified Grain method) Subcooled liquid VP: 1.65E-005 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): 1.134 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16546 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.02E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.803E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -5.542 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.502 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8151 Biowin2 (Non-Linear Model) : 0.8358 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4596 (weeks-months) Biowin4 (Primary Survey Model) : 3.4527 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3017 Biowin6 (MITI Non-Linear Model): 0.1600 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4553 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): 0.0022 Pa (1.65E-005 mm Hg) Log Koa (Koawin est ): 10.502 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00136 Octanol/air (Koa) model: 0.0078 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0469 Mackay model : 0.0984 Octanol/air (Koa) model: 0.384 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.6416 E-12 cm3/molecule-sec Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.266 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Fraction sorbed to airborne particulates (phi): 0.0727 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7287 Log Koc: 3.863 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 = 2.282 (BCF = 191.6) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 7.02E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.356E+004 hours (565.1 days) Half-Life from Model Lake : 1.481E+005 hours (6170 days) Removal In Wastewater Treatment: Total removal: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 0.0495 1.66 1000 Water 11.6 900 1000 Soil 63.9 1.8e+003 1000 Sediment 24.4 8.1e+003 0 Persistence Time: 1.45e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight