Try beta.chemspider
5-Hydroxy-7-(methoxymethoxy)-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one
O=C1c2c(OC(C1)(C)C)cc(OCOC)cc2O
InChI=1S/C13H16O5/c1-13(2)6-10(15)12-9(14)4-8(17-7-16-3)5-11(12)18-13/h4-5,14H,6-7H2,1-3H3
RBYCHFUGOKAZQR-UHFFFAOYSA-N
CSID:9611536, http://www.chemspider.com/Chemical-Structure.9611536.html (accessed 23:36, Jun 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) = 2.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 371.04 (Adapted Stein & Brown method) Melting Pt (deg C): 143.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.4E-007 (Modified Grain method) Subcooled liquid VP: 1.01E-005 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): 496.8 log Kow used: 2.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9855 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.09E-011 atm-m3/mole Group Method: 8.48E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.276E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.63 (KowWin est) Log Kaw used: -8.777 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.407 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4826 Biowin2 (Non-Linear Model) : 0.3156 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3386 (weeks-months) Biowin4 (Primary Survey Model) : 3.4923 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6900 Biowin6 (MITI Non-Linear Model): 0.6146 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2341 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): 0.00135 Pa (1.01E-005 mm Hg) Log Koa (Koawin est ): 11.407 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00223 Octanol/air (Koa) model: 0.0627 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0745 Mackay model : 0.151 Octanol/air (Koa) model: 0.834 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 207.7918 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.618 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.113 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 20.22 Log Koc: 1.306 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 = 0.484 (BCF = 3.05) log Kow used: 2.63 (estimated) Volatilization from Water: Henry LC: 4.09E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.274E+007 hours (9.474E+005 days) Half-Life from Model Lake : 2.48E+008 hours (1.033E+007 days) Removal In Wastewater Treatment: Total removal: 3.52 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.42 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 0.000359 1.24 1000 Water 14.9 900 1000 Soil 84.9 1.8e+003 1000 Sediment 0.156 8.1e+003 0 Persistence Time: 1.68e+003 hr
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