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1-(4-Heptylphenyl)ethanone
CCCCCCCc1ccc(cc1)C(=O)C
InChI=1S/C15H22O/c1-3-4-5-6-7-8-14-9-11-15(12-10-14)13(2)16/h9-12H,3-8H2,1-2H3
UQBRZOXCKKBKDU-UHFFFAOYSA-N
CSID:89309, http://www.chemspider.com/Chemical-Structure.89309.html (accessed 09:48, May 13, 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) = 5.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 310.24 (Adapted Stein & Brown method) Melting Pt (deg C): 71.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000417 (Modified Grain method) Subcooled liquid VP: 0.00113 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): 1.357 log Kow used: 5.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9985 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.93E-005 atm-m3/mole Group Method: 1.02E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.828E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.17 (KowWin est) Log Kaw used: -2.615 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.785 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8135 Biowin2 (Non-Linear Model) : 0.8672 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9177 (weeks ) Biowin4 (Primary Survey Model) : 3.7110 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4054 Biowin6 (MITI Non-Linear Model): 0.4009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4062 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): 0.151 Pa (0.00113 mm Hg) Log Koa (Koawin est ): 7.785 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99E-005 Octanol/air (Koa) model: 1.5E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000719 Mackay model : 0.00159 Octanol/air (Koa) model: 0.0012 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.6358 E-12 cm3/molecule-sec Half-Life = 0.846 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.158 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00115 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3086 Log Koc: 3.489 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 = 2.439 (BCF = 274.8) log Kow used: 5.17 (estimated) Volatilization from Water: Henry LC: 0.000102 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.989 hours Half-Life from Model Lake : 232.9 hours (9.703 days) Removal In Wastewater Treatment: Total removal: 82.64 percent Total biodegradation: 0.70 percent Total sludge adsorption: 81.29 percent Total to Air: 0.65 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.51 20.3 1000 Water 14.6 360 1000 Soil 59.9 720 1000 Sediment 23.9 3.24e+003 0 Persistence Time: 579 hr
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