Try beta.chemspider
3-{4,8-Dimethyl-2-oxo-7-[(pentamethylbenzyl)oxy]-2H-chromen-3-yl}propanoic acid
Cc1c(c(c(c(c1C)C)COc2ccc3c(c(c(=O)oc3c2C)CCC(=O)O)C)C)C
InChI=1S/C26H30O5/c1-13-14(2)16(4)22(17(5)15(13)3)12-30-23-10-8-20-18(6)21(9-11-24(27)28)26(29)31-25(20)19(23)7/h8,10H,9,11-12H2,1-7H3,(H,27,28)
OMWUHLMVIOJIFN-UHFFFAOYSA-N
CSID:1409808, http://www.chemspider.com/Chemical-Structure.1409808.html (accessed 10:30, May 11, 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) = 6.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.39 (Adapted Stein & Brown method) Melting Pt (deg C): 252.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.91E-013 (Modified Grain method) Subcooled liquid VP: 1.77E-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): 0.03608 log Kow used: 6.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.077572 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.107E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.07 (KowWin est) Log Kaw used: -8.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.398 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7193 Biowin2 (Non-Linear Model) : 0.7663 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3873 (weeks-months) Biowin4 (Primary Survey Model) : 3.5003 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2451 Biowin6 (MITI Non-Linear Model): 0.0212 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1829 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): 2.36E-008 Pa (1.77E-010 mm Hg) Log Koa (Koawin est ): 14.398 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 127 Octanol/air (Koa) model: 61.4 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 = 392.1277 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.639 Min Ozone Reaction: OVERALL Ozone Rate Constant = 60.547501 E-17 cm3/molecule-sec Half-Life = 0.019 Days (at 7E11 mol/cm3) Half-Life = 27.255 Min 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 : 6498 Log Koc: 3.813 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 = 1.750 (BCF = 56.23) log Kow used: 6.07 (estimated) Volatilization from Water: Henry LC: 1.15E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.047E+007 hours (4.36E+005 days) Half-Life from Model Lake : 1.142E+008 hours (4.757E+006 days) Removal In Wastewater Treatment: Total removal: 92.43 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.66 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 0.00503 0.268 1000 Water 3.81 900 1000 Soil 34.7 1.8e+003 1000 Sediment 61.5 8.1e+003 0 Persistence Time: 2.52e+003 hr
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