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5,7-Dibutoxy-4-phenyl-2H-chromen-2-one
CCCCOc1cc2c(c(cc(=O)o2)c3ccccc3)c(c1)OCCCC
InChI=1S/C23H26O4/c1-3-5-12-25-18-14-20(26-13-6-4-2)23-19(17-10-8-7-9-11-17)16-22(24)27-21(23)15-18/h7-11,14-16H,3-6,12-13H2,1-2H3
BZGPHSKHVNBEKJ-UHFFFAOYSA-N
CSID:1285197, http://www.chemspider.com/Chemical-Structure.1285197.html (accessed 11:32, Apr 28, 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.82 (Adapted Stein & Brown method) Melting Pt (deg C): 197.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.33E-010 (Modified Grain method) Subcooled liquid VP: 4.17E-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): 1.179 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.86585 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.19E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.589E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -4.673 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.913 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3975 Biowin2 (Non-Linear Model) : 0.6253 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1309 (weeks ) Biowin4 (Primary Survey Model) : 4.0715 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3256 Biowin6 (MITI Non-Linear Model): 0.0745 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6248 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): 5.56E-006 Pa (4.17E-008 mm Hg) Log Koa (Koawin est ): 8.913 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.54 Octanol/air (Koa) model: 0.000201 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.951 Mackay model : 0.977 Octanol/air (Koa) model: 0.0158 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 405.2482 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.003 Min Ozone Reaction: OVERALL Ozone Rate Constant = 29.970001 E-17 cm3/molecule-sec Half-Life = 0.038 Days (at 7E11 mol/cm3) Half-Life = 55.063 Min 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 : 3983 Log Koc: 3.600 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 = 2.564 (BCF = 366.8) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 5.19E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2161 hours (90.06 days) Half-Life from Model Lake : 2.374E+004 hours (989.2 days) Removal In Wastewater Treatment: Total removal: 42.06 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.63 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 0.0363 0.375 1000 Water 23 360 1000 Soil 72 720 1000 Sediment 4.96 3.24e+003 0 Persistence Time: 487 hr
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