Try beta.chemspider
Methyl 6-hydroxy-2,2-bis(4-methoxyphenyl)-2H-benzo[h]chromene-5-carboxylate
COc1ccc(cc1)C2(C=Cc3c(c(c4ccccc4c3O2)O)C(=O)OC)c5ccc(cc5)OC
InChI=1S/C29H24O6/c1-32-20-12-8-18(9-13-20)29(19-10-14-21(33-2)15-11-19)17-16-24-25(28(31)34-3)26(30)22-6-4-5-7-23(22)27(24)35-29/h4-17,30H,1-3H3
IRUSWXGCWKNVPY-UHFFFAOYSA-N
CSID:5050230, http://www.chemspider.com/Chemical-Structure.5050230.html (accessed 18:32, Apr 29, 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) = 8.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.20 (Adapted Stein & Brown method) Melting Pt (deg C): 261.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-014 (Modified Grain method) Subcooled liquid VP: 4.13E-012 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): 0.0005911 log Kow used: 8.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6907e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Vinyl/Allyl Ethers Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.105E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.04 (KowWin est) Log Kaw used: -11.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.224 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0263 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9739 (months ) Biowin4 (Primary Survey Model) : 3.5184 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4918 Biowin6 (MITI Non-Linear Model): 0.1052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2424 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): 5.51E-010 Pa (4.13E-012 mm Hg) Log Koa (Koawin est ): 19.224 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.45E+003 Octanol/air (Koa) model: 4.11E+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 = 167.3661 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.767 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 1.193E+007 Log Koc: 7.077 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.388 (BCF = 2445) log Kow used: 8.04 (estimated) Volatilization from Water: Henry LC: 1.6E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.921E+009 hours (3.3E+008 days) Half-Life from Model Lake : 8.641E+010 hours (3.6E+009 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.0118 1.37 1000 Water 1.37 1.44e+003 1000 Soil 31.6 2.88e+003 1000 Sediment 67 1.3e+004 0 Persistence Time: 4.85e+003 hr
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