Try beta.chemspider
Methyl {4-methyl-7-[(2-methyl-1-naphthyl)methoxy]-2-oxo-2H-chromen-3-yl}acetate
Cc1ccc2ccccc2c1COc3ccc4c(c(c(=O)oc4c3)CC(=O)OC)C
InChI=1S/C25H22O5/c1-15-8-9-17-6-4-5-7-20(17)22(15)14-29-18-10-11-19-16(2)21(13-24(26)28-3)25(27)30-23(19)12-18/h4-12H,13-14H2,1-3H3
WCTDFNKYSPUSIO-UHFFFAOYSA-N
CSID:1085815, http://www.chemspider.com/Chemical-Structure.1085815.html (accessed 00:48, Jul 6, 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) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.62 (Adapted Stein & Brown method) Melting Pt (deg C): 238.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.53E-012 (Modified Grain method) Subcooled liquid VP: 1.11E-009 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): 0.6235 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14137 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.697E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -7.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.624 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6116 Biowin2 (Non-Linear Model) : 0.9309 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5067 (weeks-months) Biowin4 (Primary Survey Model) : 3.6467 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3077 Biowin6 (MITI Non-Linear Model): 0.0547 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3829 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): 1.48E-007 Pa (1.11E-009 mm Hg) Log Koa (Koawin est ): 11.624 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.3 Octanol/air (Koa) model: 0.103 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.892 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 327.3960 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.522 Min Ozone Reaction: OVERALL Ozone Rate Constant = 38.272499 E-17 cm3/molecule-sec Half-Life = 0.030 Days (at 7E11 mol/cm3) Half-Life = 43.118 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.66E+004 Log Koc: 4.220 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 = 2.614 (BCF = 411.6) log Kow used: 4.30 (estimated) Volatilization from Water: Henry LC: 1.16E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.013E+006 hours (4.219E+004 days) Half-Life from Model Lake : 1.105E+007 hours (4.603E+005 days) Removal In Wastewater Treatment: Total removal: 45.27 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.83 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 0.0154 0.375 1000 Water 16 900 1000 Soil 76.3 1.8e+003 1000 Sediment 7.61 8.1e+003 0 Persistence Time: 1.15e+003 hr
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