3-Benzylidene-2,4-pentanedione
CC(=O)C(=Cc1ccccc1)C(=O)C
InChI=1S/C12H12O2/c1-9(13)12(10(2)14)8-11-6-4-3-5-7-11/h3-8H,1-2H3
NYRGMNMVISROGJ-UHFFFAOYSA-N
CSID:86461, http://www.chemspider.com/Chemical-Structure.86461.html (accessed 11:38, Apr 18, 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) = 1.60 Log Kow (Exper. database match) = 1.59 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 295.58 (Adapted Stein & Brown method) Melting Pt (deg C): 59.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00119 (Modified Grain method) Subcooled liquid VP: 0.00247 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): 2201 log Kow used: 1.59 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 142.42 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diketones Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.95E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.339E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (exp database) Log Kaw used: -7.694 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.284 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7997 Biowin2 (Non-Linear Model) : 0.7736 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7603 (weeks ) Biowin4 (Primary Survey Model) : 3.5366 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4357 Biowin6 (MITI Non-Linear Model): 0.3605 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4393 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): 0.329 Pa (0.00247 mm Hg) Log Koa (Koawin est ): 9.284 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.11E-006 Octanol/air (Koa) model: 0.000472 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000329 Mackay model : 0.000728 Octanol/air (Koa) model: 0.0364 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.4262 E-12 cm3/molecule-sec Half-Life = 0.148 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.772 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 15.309000 E-17 cm3/molecule-sec Half-Life = 0.075 Days (at 7E11 mol/cm3) Half-Life = 1.797 Hrs Fraction sorbed to airborne particulates (phi): 0.000529 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 43.88 Log Koc: 1.642 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 = 0.524 (BCF = 3.344) log Kow used: 1.59 (expkow database) Volatilization from Water: Henry LC: 4.95E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.623E+006 hours (6.761E+004 days) Half-Life from Model Lake : 1.77E+007 hours (7.376E+005 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 0.00952 1.19 1000 Water 28.5 360 1000 Soil 71.4 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 634 hr
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