Try beta.chemspider
2-(7,8,9,10-Tetrahydrobenzo[pqr]tetraphen-6-yl)cyclohexanone
c1cc2ccc3c4c(c(c5c3c2c(c1)cc5)C6CCCCC6=O)CCCC4
InChI=1S/C26H24O/c27-23-11-4-3-10-21(23)25-19-9-2-1-8-18(19)20-14-12-16-6-5-7-17-13-15-22(25)26(20)24(16)17/h5-7,12-15,21H,1-4,8-11H2
KMSAXEBZLJZNTR-UHFFFAOYSA-N
CSID:159302, http://www.chemspider.com/Chemical-Structure.159302.html (accessed 22:09, Jul 5, 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) = 7.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.18 (Adapted Stein & Brown method) Melting Pt (deg C): 227.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.79E-011 (Modified Grain method) Subcooled liquid VP: 4.17E-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): 0.0001323 log Kow used: 7.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00029321 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.02E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.781E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.66 (KowWin est) Log Kaw used: -6.609 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.269 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0933 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3739 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4091 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1640 Biowin6 (MITI Non-Linear Model): 0.0105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2688 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): 5.56E-007 Pa (4.17E-009 mm Hg) Log Koa (Koawin est ): 14.269 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.4 Octanol/air (Koa) model: 45.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 218.1488 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.588 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.895E+006 Log Koc: 6.462 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 = 3.899 (BCF = 7934) log Kow used: 7.66 (estimated) Volatilization from Water: Henry LC: 6.02E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.826E+005 hours (7608 days) Half-Life from Model Lake : 1.992E+006 hours (8.3E+004 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.00491 1.18 1000 Water 0.762 4.32e+003 1000 Soil 40.3 8.64e+003 1000 Sediment 59 3.89e+004 0 Persistence Time: 1.08e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight