3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-6-propyl-4H-chromen-4-one
CCCc1cc2c(cc1O)occ(c2=O)c3ccc4c(c3)OCCO4
InChI=1S/C20H18O5/c1-2-3-13-8-14-18(10-16(13)21)25-11-15(20(14)22)12-4-5-17-19(9-12)24-7-6-23-17/h4-5,8-11,21H,2-3,6-7H2,1H3
CKOAZRUDFDRXFQ-UHFFFAOYSA-N
CSID:4538669, http://www.chemspider.com/Chemical-Structure.4538669.html (accessed 09:10, Sep 28, 2023)
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) = 3.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.16 (Adapted Stein & Brown method) Melting Pt (deg C): 205.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-010 (Modified Grain method) Subcooled liquid VP: 9.67E-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): 49.05 log Kow used: 3.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 298.25 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.26E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.089E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.22 (KowWin est) Log Kaw used: -10.592 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.812 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2010 Biowin2 (Non-Linear Model) : 0.0046 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3350 (weeks-months) Biowin4 (Primary Survey Model) : 3.3661 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1604 Biowin6 (MITI Non-Linear Model): 0.0251 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7119 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): 1.29E-006 Pa (9.67E-009 mm Hg) Log Koa (Koawin est ): 13.812 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.33 Octanol/air (Koa) model: 15.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 475.9672 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.180 Min Ozone Reaction: OVERALL Ozone Rate Constant = 6.060000 E-17 cm3/molecule-sec Half-Life = 0.189 Days (at 7E11 mol/cm3) Half-Life = 4.539 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 286.7 Log Koc: 2.457 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 = 0.941 (BCF = 8.727) log Kow used: 3.22 (estimated) Volatilization from Water: Henry LC: 6.26E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.72E+009 hours (7.168E+007 days) Half-Life from Model Lake : 1.877E+010 hours (7.82E+008 days) Removal In Wastewater Treatment: Total removal: 8.06 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.92 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 0.000573 0.482 1000 Water 12.3 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.463 8.1e+003 0 Persistence Time: 1.78e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight