- Double-bond stereo
(1E)-4,4-Dimethyl-1-phenyl-1-penten-3-one
CC(C)(C)C(=O)/C=C/c1ccccc1
InChI=1S/C13H16O/c1-13(2,3)12(14)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3/b10-9+
YHFHIZDYJXYXOJ-MDZDMXLPSA-N
CSID:1302769, http://www.chemspider.com/Chemical-Structure.1302769.html (accessed 05:31, 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) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 269.19 (Adapted Stein & Brown method) Melting Pt (deg C): 40.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00677 (Modified Grain method) MP (exp database): 43 deg C Subcooled liquid VP: 0.00986 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): 62.64 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.954 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 : 2.74E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.677E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -3.951 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.351 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6089 Biowin2 (Non-Linear Model) : 0.4895 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5705 (weeks-months) Biowin4 (Primary Survey Model) : 3.4053 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3921 Biowin6 (MITI Non-Linear Model): 0.2767 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5348 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): 1.31 Pa (0.00986 mm Hg) Log Koa (Koawin est ): 7.351 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.28E-006 Octanol/air (Koa) model: 5.51E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.24E-005 Mackay model : 0.000183 Octanol/air (Koa) model: 0.00044 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.1844 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 61.0244 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.369 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.103 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): 0.000132 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 678.3 Log Koc: 2.831 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 = 1.918 (BCF = 82.75) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 2.74E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 294.6 hours (12.27 days) Half-Life from Model Lake : 3329 hours (138.7 days) Removal In Wastewater Treatment: Total removal: 11.08 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.77 percent Total to Air: 0.14 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.177 4.01 1000 Water 18.2 900 1000 Soil 80.6 1.8e+003 1000 Sediment 1.04 8.1e+003 0 Persistence Time: 1.05e+003 hr
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