Try beta.chemspider
3,9-Dimethyl-5-propyl-7H-furo[3,2-g]chromen-7-one
CCCc1cc(=O)oc2c1cc3c(coc3c2C)C
InChI=1S/C16H16O3/c1-4-5-11-6-14(17)19-16-10(3)15-12(7-13(11)16)9(2)8-18-15/h6-8H,4-5H2,1-3H3
XDCKPFUXVWLBLN-UHFFFAOYSA-N
CSID:617173, http://www.chemspider.com/Chemical-Structure.617173.html (accessed 05:18, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.16 (Adapted Stein & Brown method) Melting Pt (deg C): 136.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-006 (Modified Grain method) Subcooled liquid VP: 1.36E-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): 7.543 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9083 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.623E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -4.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.071 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8539 Biowin2 (Non-Linear Model) : 0.9822 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6959 (weeks-months) Biowin4 (Primary Survey Model) : 3.6369 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4952 Biowin6 (MITI Non-Linear Model): 0.3330 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0869 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): 0.00181 Pa (1.36E-005 mm Hg) Log Koa (Koawin est ): 8.071 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00165 Octanol/air (Koa) model: 2.89E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0564 Mackay model : 0.117 Octanol/air (Koa) model: 0.00231 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.1123 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.473 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): 0.0866 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.213E+004 Log Koc: 4.084 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 = 2.416 (BCF = 260.5) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 2.33E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 404.7 hours (16.86 days) Half-Life from Model Lake : 4550 hours (189.6 days) Removal In Wastewater Treatment: Total removal: 32.47 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.04 percent Total to Air: 0.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.052 1.2 1000 Water 16.8 900 1000 Soil 78.7 1.8e+003 1000 Sediment 4.46 8.1e+003 0 Persistence Time: 1.1e+003 hr
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