- Non-standard isotope
1-Phenyl-1-(1-11C)pentanone
CCCCC(=O)c1ccccc1 CopyCopied
InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3/i11-1 CopyCopied
XKGLSKVNOSHTAD-KXMUYVCJSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 246.85 (Adapted Stein & Brown method) Melting Pt (deg C): 23.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0355 (Mean VP of Antoine & Grain methods) MP (exp database): -9.4 deg C BP (exp database): 245 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 137.3 log Kow used: 3.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 203.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-005 atm-m3/mole Group Method: 3.08E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.519E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.15 (KowWin est) Log Kaw used: -3.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.177 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9137 Biowin2 (Non-Linear Model) : 0.9801 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1385 (weeks ) Biowin4 (Primary Survey Model) : 3.8654 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5370 Biowin6 (MITI Non-Linear Model): 0.6420 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1341 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.59 Pa (0.0344 mm Hg) Log Koa (Koawin est ): 6.177 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.54E-007 Octanol/air (Koa) model: 3.69E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.36E-005 Mackay model : 5.23E-005 Octanol/air (Koa) model: 2.95E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.4356 E-12 cm3/molecule-sec Half-Life = 1.268 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.216 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.8E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 303.7 Log Koc: 2.482 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 = 0.883 (BCF = 7.64) log Kow used: 3.15 (estimated) Volatilization from Water: Henry LC: 3.08E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 25.51 hours (1.063 days) Half-Life from Model Lake : 385.1 hours (16.05 days) Removal In Wastewater Treatment: Total removal: 8.69 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.99 percent Total to Air: 1.56 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.41 30.4 1000 Water 23.4 360 1000 Soil 73.6 720 1000 Sediment 0.521 3.24e+003 0 Persistence Time: 458 hr
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