11-(4-Hydroxyphenyl)-2,2,6,6-tetramethyl-3,4-dihydro-2H,6H,12H-dipyrano[2,3-f:2',3'-h]chromen-12-one
CC1(CCc2c3c(c4c(c2O1)c(=O)c(co4)c5ccc(cc5)O)C=CC(O3)(C)C)C
InChI=1S/C25H24O5/c1-24(2)11-9-16-21(29-24)17-10-12-25(3,4)30-23(17)19-20(27)18(13-28-22(16)19)14-5-7-15(26)8-6-14/h5-9,11,13,26H,10,12H2,1-4H3
FMCWKGDGAHVFMC-UHFFFAOYSA-N
CSID:912734, http://www.chemspider.com/Chemical-Structure.912734.html (accessed 14:47, Nov 30, 2023)
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) = 6.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.53 (Adapted Stein & Brown method) Melting Pt (deg C): 229.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.38E-012 (Modified Grain method) Subcooled liquid VP: 3.72E-010 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): 0.02682 log Kow used: 6.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0095769 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.04E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.723E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.57 (KowWin est) Log Kaw used: -12.541 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.111 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7602 Biowin2 (Non-Linear Model) : 0.8315 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6658 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1376 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4289 Biowin6 (MITI Non-Linear Model): 0.0905 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7719 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): 4.96E-008 Pa (3.72E-010 mm Hg) Log Koa (Koawin est ): 19.111 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 60.5 Octanol/air (Koa) model: 3.17E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 294.0287 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.192 Min Ozone Reaction: OVERALL Ozone Rate Constant = 12.600000 E-17 cm3/molecule-sec Half-Life = 0.091 Days (at 7E11 mol/cm3) Half-Life = 2.183 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.111E+005 Log Koc: 5.614 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 = 3.518 (BCF = 3297) log Kow used: 6.57 (estimated) Volatilization from Water: Henry LC: 7.04E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.673E+011 hours (6.969E+009 days) Half-Life from Model Lake : 1.825E+012 hours (7.603E+010 days) Removal In Wastewater Treatment: Total removal: 93.52 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.75 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 2.41e-005 0.624 1000 Water 0.777 4.32e+003 1000 Soil 55 8.64e+003 1000 Sediment 44.2 3.89e+004 0 Persistence Time: 1.43e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight