3-(4-Isopropylphenyl)-1-(2-naphthyl)-2-propen-1-one
CC(C)c1ccc(cc1)C=CC(=O)c2ccc3ccccc3c2
InChI=1S/C22H20O/c1-16(2)18-10-7-17(8-11-18)9-14-22(23)21-13-12-19-5-3-4-6-20(19)15-21/h3-16H,1-2H3
IOZUZUCVUOOSHK-UHFFFAOYSA-N
CSID:2054519, http://www.chemspider.com/Chemical-Structure.2054519.html (accessed 20:52, Apr 19, 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) = 6.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.41 (Adapted Stein & Brown method) Melting Pt (deg C): 160.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.17E-008 (Modified Grain method) Subcooled liquid VP: 1.5E-006 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): 0.05194 log Kow used: 6.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.027087 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.40E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.695E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.29 (KowWin est) Log Kaw used: -5.745 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.035 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6660 Biowin2 (Non-Linear Model) : 0.2436 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4380 (weeks-months) Biowin4 (Primary Survey Model) : 3.3236 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0300 Biowin6 (MITI Non-Linear Model): 0.0257 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9931 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): 0.0002 Pa (1.5E-006 mm Hg) Log Koa (Koawin est ): 12.035 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.015 Octanol/air (Koa) model: 0.266 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.351 Mackay model : 0.545 Octanol/air (Koa) model: 0.955 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.0540 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 48.7140 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.787 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.635 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.448 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.969E+005 Log Koc: 5.294 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 = 3.303 (BCF = 2009) log Kow used: 6.29 (estimated) Volatilization from Water: Henry LC: 4.4E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.306E+004 hours (961 days) Half-Life from Model Lake : 2.518E+005 hours (1.049E+004 days) Removal In Wastewater Treatment: Total removal: 93.06 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.29 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 0.055 4.59 1000 Water 2.95 900 1000 Soil 35.7 1.8e+003 1000 Sediment 61.3 8.1e+003 0 Persistence Time: 2.92e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight