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8-Benzyl-4,9-dimethyl-3-(4-methylphenyl)-7H-furo[2,3-f]chromen-7-one
Cc1ccc(cc1)c2coc3c2c(cc4c3c(c(c(=O)o4)Cc5ccccc5)C)C
InChI=1S/C27H22O3/c1-16-9-11-20(12-10-16)22-15-29-26-24(22)17(2)13-23-25(26)18(3)21(27(28)30-23)14-19-7-5-4-6-8-19/h4-13,15H,14H2,1-3H3
YEVBIPMTBKLBGK-UHFFFAOYSA-N
CSID:1396942, http://www.chemspider.com/Chemical-Structure.1396942.html (accessed 23:08, Jun 15, 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) = 6.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.26 (Adapted Stein & Brown method) Melting Pt (deg C): 235.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.76E-012 (Modified Grain method) Subcooled liquid VP: 1.61E-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): 0.006493 log Kow used: 6.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0080555 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.003E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.68 (KowWin est) Log Kaw used: -4.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.000 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6240 Biowin2 (Non-Linear Model) : 0.7331 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3313 (weeks-months) Biowin4 (Primary Survey Model) : 3.3657 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0433 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6898 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): 2.15E-007 Pa (1.61E-009 mm Hg) Log Koa (Koawin est ): 11.000 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14 Octanol/air (Koa) model: 0.0245 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.663 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 308.8398 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.936 Min Ozone Reaction: OVERALL Ozone Rate Constant = 41.587498 E-17 cm3/molecule-sec Half-Life = 0.028 Days (at 7E11 mol/cm3) Half-Life = 39.681 Min 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 : 2.393E+005 Log Koc: 5.379 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 = 4.446 (BCF = 2.795e+004) log Kow used: 6.68 (estimated) Volatilization from Water: Henry LC: 1.17E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 995.9 hours (41.5 days) Half-Life from Model Lake : 1.103E+004 hours (459.6 days) Removal In Wastewater Treatment: Total removal: 93.64 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.86 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 0.00593 0.368 1000 Water 2.41 900 1000 Soil 30 1.8e+003 1000 Sediment 67.6 8.1e+003 0 Persistence Time: 2.93e+003 hr
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