Try beta.chemspider
1,14-Diphenyl-1,3,12,14-tetradecanetetrone
c1ccc(cc1)C(=O)CC(=O)CCCCCCCCC(=O)CC(=O)c2ccccc2
InChI=1S/C26H30O4/c27-23(19-25(29)21-13-7-5-8-14-21)17-11-3-1-2-4-12-18-24(28)20-26(30)22-15-9-6-10-16-22/h5-10,13-16H,1-4,11-12,17-20H2
HOPIMTAIQRBNBN-UHFFFAOYSA-N
CSID:259750, http://www.chemspider.com/Chemical-Structure.259750.html (accessed 11:49, Apr 23, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.77 (Adapted Stein & Brown method) Melting Pt (deg C): 223.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.1E-011 (Modified Grain method) Subcooled liquid VP: 6.84E-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): 1.533 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4577 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.30E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.780E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -12.755 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.575 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8375 Biowin2 (Non-Linear Model) : 0.2733 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2549 (weeks-months) Biowin4 (Primary Survey Model) : 3.1821 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5500 Biowin6 (MITI Non-Linear Model): 0.4061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9895 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): 9.12E-007 Pa (6.84E-009 mm Hg) Log Koa (Koawin est ): 16.575 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.29 Octanol/air (Koa) model: 9.23E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.9419 E-12 cm3/molecule-sec Half-Life = 0.511 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.129 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.396E+005 Log Koc: 5.869 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 = 1.399 (BCF = 25.08) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 4.3E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.745E+011 hours (1.144E+010 days) Half-Life from Model Lake : 2.995E+012 hours (1.248E+011 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 6.03e-006 12.3 1000 Water 11.2 900 1000 Soil 87.1 1.8e+003 1000 Sediment 1.73 8.1e+003 0 Persistence Time: 1.87e+003 hr
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