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1-Phenyl-1-hexanone
CCCCCC(=O)c1ccccc1
InChI=1S/C12H16O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3
MAHPVQDVMLWUAG-UHFFFAOYSA-N
CSID:63518, http://www.chemspider.com/Chemical-Structure.63518.html (accessed 05:24, Jun 1, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 264.06 (Adapted Stein & Brown method) Melting Pt (deg C): 34.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0118 (Modified Grain method) MP (exp database): 27 deg C BP (exp database): 265 deg C Subcooled liquid VP: 0.0123 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): 44.89 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 64.14 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.05E-005 atm-m3/mole Group Method: 4.35E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.096E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -2.904 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.544 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9070 Biowin2 (Non-Linear Model) : 0.9758 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1075 (weeks ) Biowin4 (Primary Survey Model) : 3.8452 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5447 Biowin6 (MITI Non-Linear Model): 0.6477 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1081 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): 1.64 Pa (0.0123 mm Hg) Log Koa (Koawin est ): 6.544 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.83E-006 Octanol/air (Koa) model: 8.59E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.61E-005 Mackay model : 0.000146 Octanol/air (Koa) model: 6.87E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.8486 E-12 cm3/molecule-sec Half-Life = 1.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.032 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000106 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 560 Log Koc: 2.748 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 = 1.261 (BCF = 18.25) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 4.35E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 19.22 hours Half-Life from Model Lake : 321 hours (13.38 days) Removal In Wastewater Treatment: Total removal: 18.39 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.25 percent Total to Air: 1.93 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.18 26.1 1000 Water 22.2 360 1000 Soil 74.3 720 1000 Sediment 1.31 3.24e+003 0 Persistence Time: 462 hr
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