Try beta.chemspider
1,15-Diphenyl-3,5,11,13-pentadecanetetrone
c1ccc(cc1)CCC(=O)CC(=O)CCCCCC(=O)CC(=O)CCc2ccccc2
InChI=1S/C27H32O4/c28-24(20-26(30)18-16-22-10-4-1-5-11-22)14-8-3-9-15-25(29)21-27(31)19-17-23-12-6-2-7-13-23/h1-2,4-7,10-13H,3,8-9,14-21H2
INXMFTOKOMKMOL-UHFFFAOYSA-N
CSID:226966, http://www.chemspider.com/Chemical-Structure.226966.html (accessed 12:53, May 21, 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) = 5.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.37 (Adapted Stein & Brown method) Melting Pt (deg C): 229.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-011 (Modified Grain method) Subcooled liquid VP: 3.46E-009 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): 0.0352 log Kow used: 5.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.56748 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.38E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.490E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.63 (KowWin est) Log Kaw used: -13.658 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.288 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9402 Biowin2 (Non-Linear Model) : 0.4943 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0742 (months ) Biowin4 (Primary Survey Model) : 3.0248 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3475 Biowin6 (MITI Non-Linear Model): 0.1879 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2591 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): 4.61E-007 Pa (3.46E-009 mm Hg) Log Koa (Koawin est ): 19.288 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.5 Octanol/air (Koa) model: 4.76E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.8464 E-12 cm3/molecule-sec Half-Life = 0.336 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.030 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.309E+006 Log Koc: 6.117 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 = 2.638 (BCF = 434.9) log Kow used: 5.63 (estimated) Volatilization from Water: Henry LC: 5.38E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.232E+012 hours (9.299E+010 days) Half-Life from Model Lake : 2.435E+013 hours (1.014E+012 days) Removal In Wastewater Treatment: Total removal: 89.71 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.96 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 6.29e-007 8.06 1000 Water 3.54 1.44e+003 1000 Soil 57.9 2.88e+003 1000 Sediment 38.6 1.3e+004 0 Persistence Time: 4.54e+003 hr
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