Try beta.chemspider
3,3'-(2-Methoxy-1,1-ethanediyl)bis(4-hydroxy-2H-chromen-2-one)
COCC(c1c(c2ccccc2oc1=O)O)c3c(c4ccccc4oc3=O)O
InChI=1S/C21H16O7/c1-26-10-13(16-18(22)11-6-2-4-8-14(11)27-20(16)24)17-19(23)12-7-3-5-9-15(12)28-21(17)25/h2-9,13,22-23H,10H2,1H3
BUCJFFQZPGTGPX-UHFFFAOYSA-N
CSID:11479490, http://www.chemspider.com/Chemical-Structure.11479490.html (accessed 06:02, Jun 1, 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) = 1.58 Log Kow (Exper. database match) = 1.38 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 633.79 (Adapted Stein & Brown method) Melting Pt (deg C): 275.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.84E-018 (Modified Grain method) Subcooled liquid VP: 2.76E-015 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): 268.3 log Kow used: 1.38 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6606 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.028E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.38 (exp database) Log Kaw used: -13.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.444 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8849 Biowin2 (Non-Linear Model) : 0.9898 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9503 (weeks ) Biowin4 (Primary Survey Model) : 4.0061 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6567 Biowin6 (MITI Non-Linear Model): 0.4131 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2052 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.68E-013 Pa (2.76E-015 mm Hg) Log Koa (Koawin est ): 14.444 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.15E+006 Octanol/air (Koa) model: 68.2 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 = 95.6886 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.341 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 27.299999 E-17 cm3/molecule-sec Half-Life = 0.042 Days (at 7E11 mol/cm3) Half-Life = 1.007 Hrs 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 : 10 Log Koc: 1.000 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 = 0.363 (BCF = 2.305) log Kow used: 1.38 (expkow database) Volatilization from Water: Henry LC: 2.11E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.412E+011 hours (2.255E+010 days) Half-Life from Model Lake : 5.904E+012 hours (2.46E+011 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.0858 0.732 1000 Water 38.8 360 1000 Soil 61 720 1000 Sediment 0.0871 3.24e+003 0 Persistence Time: 393 hr
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