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9-[4-Methoxy-3-(methoxymethyl)phenyl]-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CC1(CC2=C(C(C3=C(O2)CC(CC3=O)(C)C)c4ccc(c(c4)COC)OC)C(=O)C1)C
InChI=1S/C26H32O5/c1-25(2)10-17(27)23-20(12-25)31-21-13-26(3,4)11-18(28)24(21)22(23)15-7-8-19(30-6)16(9-15)14-29-5/h7-9,22H,10-14H2,1-6H3
ZOWFRVZDOZUWQA-UHFFFAOYSA-N
CSID:3688909, http://www.chemspider.com/Chemical-Structure.3688909.html (accessed 04:51, Jun 1, 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) = 4.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.90 (Adapted Stein & Brown method) Melting Pt (deg C): 219.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-010 (Modified Grain method) Subcooled liquid VP: 1.22E-008 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): 0.1532 log Kow used: 4.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12509 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.43E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.756E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.86 (KowWin est) Log Kaw used: -11.414 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.274 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0851 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5753 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8142 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0840 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9501 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): 1.63E-006 Pa (1.22E-008 mm Hg) Log Koa (Koawin est ): 16.274 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84 Octanol/air (Koa) model: 4.61E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.7629 E-12 cm3/molecule-sec Half-Life = 0.348 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.172 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7676 Log Koc: 3.885 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 = 2.200 (BCF = 158.5) log Kow used: 4.86 (estimated) Volatilization from Water: Henry LC: 9.43E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.279E+010 hours (5.33E+008 days) Half-Life from Model Lake : 1.396E+011 hours (5.815E+009 days) Removal In Wastewater Treatment: Total removal: 72.78 percent Total biodegradation: 0.64 percent Total sludge adsorption: 72.13 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 1.49e-005 8.34 1000 Water 3.13 4.32e+003 1000 Soil 85.8 8.64e+003 1000 Sediment 11.1 3.89e+004 0 Persistence Time: 9.15e+003 hr
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