Try beta.chemspider
9-[4-(Allyloxy)-3-ethoxyphenyl]-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CCOc1cc(ccc1OCC=C)C2C3=C(CC(CC3=O)(C)C)OC4=C2C(=O)CC(C4)(C)C
InChI=1S/C28H34O5/c1-7-11-32-20-10-9-17(12-21(20)31-8-2)24-25-18(29)13-27(3,4)15-22(25)33-23-16-28(5,6)14-19(30)26(23)24/h7,9-10,12,24H,1,8,11,13-16H2,2-6H3
WUWLZUOFOZYJMV-UHFFFAOYSA-N
CSID:1699248, http://www.chemspider.com/Chemical-Structure.1699248.html (accessed 18:33, May 10, 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) = 5.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.24 (Adapted Stein & Brown method) Melting Pt (deg C): 229.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.08E-011 (Modified Grain method) Subcooled liquid VP: 3.28E-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): 0.01163 log Kow used: 5.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00097103 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.53E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.060E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.98 (KowWin est) Log Kaw used: -10.512 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.492 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5520 Biowin2 (Non-Linear Model) : 0.1100 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4683 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8635 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2050 Biowin6 (MITI Non-Linear Model): 0.0231 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5965 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): 4.37E-007 Pa (3.28E-009 mm Hg) Log Koa (Koawin est ): 16.492 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.86 Octanol/air (Koa) model: 7.62E+003 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 = 75.1755 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.707 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 1.092E+005 Log Koc: 5.038 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 = 3.062 (BCF = 1153) log Kow used: 5.98 (estimated) Volatilization from Water: Henry LC: 7.53E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.65E+009 hours (6.877E+007 days) Half-Life from Model Lake : 1.801E+010 hours (7.502E+008 days) Removal In Wastewater Treatment: Total removal: 92.07 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.30 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 0.000319 2.97 1000 Water 1.23 4.32e+003 1000 Soil 60.7 8.64e+003 1000 Sediment 38 3.89e+004 0 Persistence Time: 1.28e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight