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2-Methyl-3-phenyl-5-propyl-7H-furo[3,2-g]chromen-7-one
CCCc1cc(=O)oc2c1cc3c(c2)oc(c3c4ccccc4)C
InChI=1S/C21H18O3/c1-3-7-15-10-20(22)24-18-12-19-17(11-16(15)18)21(13(2)23-19)14-8-5-4-6-9-14/h4-6,8-12H,3,7H2,1-2H3
GPUSEPCBQVISEM-UHFFFAOYSA-N
CSID:617082, http://www.chemspider.com/Chemical-Structure.617082.html (accessed 11:52, Apr 24, 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) = 5.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.53 (Adapted Stein & Brown method) Melting Pt (deg C): 199.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.2E-010 (Modified Grain method) Subcooled liquid VP: 4.24E-008 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): 0.08773 log Kow used: 5.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.013127 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.961E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.90 (KowWin est) Log Kaw used: -5.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.090 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9529 Biowin2 (Non-Linear Model) : 0.9929 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5830 (weeks-months) Biowin4 (Primary Survey Model) : 3.5537 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3131 Biowin6 (MITI Non-Linear Model): 0.1030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0852 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): 5.65E-006 Pa (4.24E-008 mm Hg) Log Koa (Koawin est ): 11.090 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.531 Octanol/air (Koa) model: 0.0302 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.95 Mackay model : 0.977 Octanol/air (Koa) model: 0.707 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.2306 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.320 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): 0.964 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.305E+005 Log Koc: 5.519 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 = 3.842 (BCF = 6958) log Kow used: 5.90 (estimated) Volatilization from Water: Henry LC: 1.58E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6614 hours (275.6 days) Half-Life from Model Lake : 7.23E+004 hours (3012 days) Removal In Wastewater Treatment: Total removal: 91.68 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.91 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 0.0217 1.14 1000 Water 4.52 900 1000 Soil 37.9 1.8e+003 1000 Sediment 57.6 8.1e+003 0 Persistence Time: 2.38e+003 hr
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