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5-Butyl-3,9-dimethyl-7H-furo[3,2-g]chromen-7-one
CCCCc1cc(=O)oc2c1cc3c(coc3c2C)C
InChI=1S/C17H18O3/c1-4-5-6-12-7-15(18)20-17-11(3)16-13(8-14(12)17)10(2)9-19-16/h7-9H,4-6H2,1-3H3
TVAZBUBFGXDKLP-UHFFFAOYSA-N
CSID:1396918, http://www.chemspider.com/Chemical-Structure.1396918.html (accessed 17:11, Apr 25, 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) = 5.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.50 (Adapted Stein & Brown method) Melting Pt (deg C): 154.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-007 (Modified Grain method) Subcooled liquid VP: 3.11E-006 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): 0.6943 log Kow used: 5.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25592 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.02E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.582E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.17 (KowWin est) Log Kaw used: -3.908 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.078 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0108 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8906 (weeks ) Biowin4 (Primary Survey Model) : 3.8187 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5058 Biowin6 (MITI Non-Linear Model): 0.3450 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3193 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): 0.000415 Pa (3.11E-006 mm Hg) Log Koa (Koawin est ): 9.078 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00723 Octanol/air (Koa) model: 0.000294 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.207 Mackay model : 0.367 Octanol/air (Koa) model: 0.023 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.2412 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.971 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 Fraction sorbed to airborne particulates (phi): 0.287 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.668E+004 Log Koc: 4.426 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 = 3.284 (BCF = 1922) log Kow used: 5.17 (estimated) Volatilization from Water: Henry LC: 3.02E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 320.4 hours (13.35 days) Half-Life from Model Lake : 3633 hours (151.4 days) Removal In Wastewater Treatment: Total removal: 82.42 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.69 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0761 0.989 1000 Water 16.3 360 1000 Soil 56.9 720 1000 Sediment 26.7 3.24e+003 0 Persistence Time: 614 hr
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