Try beta.chemspider
9-{4-[(4-Methylbenzyl)oxy]phenyl}-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
Cc1ccc(cc1)COc2ccc(cc2)C3C4=C(CCCC4=O)OC5=C3C(=O)CCC5
InChI=1S/C27H26O4/c1-17-8-10-18(11-9-17)16-30-20-14-12-19(13-15-20)25-26-21(28)4-2-6-23(26)31-24-7-3-5-22(29)27(24)25/h8-15,25H,2-7,16H2,1H3
MZJXMOXUILBIRB-UHFFFAOYSA-N
CSID:1111302, http://www.chemspider.com/Chemical-Structure.1111302.html (accessed 20:04, Jul 6, 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) = 5.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.98 (Adapted Stein & Brown method) Melting Pt (deg C): 237.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.79E-012 (Modified Grain method) Subcooled liquid VP: 1.15E-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): 0.02108 log Kow used: 5.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0076391 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.498E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.94 (KowWin est) Log Kaw used: -10.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.027 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4578 Biowin2 (Non-Linear Model) : 0.0217 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0217 (months ) Biowin4 (Primary Survey Model) : 3.1356 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0713 Biowin6 (MITI Non-Linear Model): 0.0234 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9709 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): 1.53E-007 Pa (1.15E-009 mm Hg) Log Koa (Koawin est ): 16.027 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.6 Octanol/air (Koa) model: 2.61E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 250.8340 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.512 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.77E+004 Log Koc: 4.248 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 = 3.873 (BCF = 7469) log Kow used: 5.94 (estimated) Volatilization from Water: Henry LC: 2E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.96E+008 hours (2.483E+007 days) Half-Life from Model Lake : 6.502E+009 hours (2.709E+008 days) Removal In Wastewater Treatment: Total removal: 91.88 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.11 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 0.00364 0.66 1000 Water 2.84 1.44e+003 1000 Soil 45.6 2.88e+003 1000 Sediment 51.5 1.3e+004 0 Persistence Time: 4.38e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight