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7,8-Dihydroxy-4-propyl-2H-chromen-2-one
CCCC1=CC(=O)OC2=C1C=CC(=C2O)O
InChI=1S/C12H12O4/c1-2-3-7-6-10(14)16-12-8(7)4-5-9(13)11(12)15/h4-6,13,15H,2-3H2,1H3
PHPUSFBIYOLWBJ-UHFFFAOYSA-N
CSID:9622178, http://www.chemspider.com/Chemical-Structure.9622178.html (accessed 17:16, May 23, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.62 (Adapted Stein & Brown method) Melting Pt (deg C): 155.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-008 (Modified Grain method) Subcooled liquid VP: 3.96E-007 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): 2176 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6846.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.08E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.424E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -11.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0485 Biowin2 (Non-Linear Model) : 0.9969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9655 (weeks ) Biowin4 (Primary Survey Model) : 3.8383 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6510 Biowin6 (MITI Non-Linear Model): 0.6766 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8774 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): 5.28E-005 Pa (3.96E-007 mm Hg) Log Koa (Koawin est ): 13.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0568 Octanol/air (Koa) model: 3.47 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.672 Mackay model : 0.82 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.4063 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.317 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.746 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2353 Log Koc: 3.372 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 = 0.903 (BCF = 8) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 2.08E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.177E+009 hours (1.741E+008 days) Half-Life from Model Lake : 4.557E+010 hours (1.899E+009 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 1.39e-005 1.4 1000 Water 21.9 360 1000 Soil 78 720 1000 Sediment 0.0848 3.24e+003 0 Persistence Time: 718 hr
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