Octyl 6-(chloromethyl)-2-oxo-2H-chromene-3-carboxylate
CCCCCCCCOC(=O)C1=CC2=C(C=CC(=C2)CCl)OC1=O
InChI=1S/C19H23ClO4/c1-2-3-4-5-6-7-10-23-18(21)16-12-15-11-14(13-20)8-9-17(15)24-19(16)22/h8-9,11-12H,2-7,10,13H2,1H3
QBIUXXRPYQBUDC-UHFFFAOYSA-N
CSID:8935674, http://www.chemspider.com/Chemical-Structure.8935674.html (accessed 08:37, Mar 29, 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) = 5.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.42 (Adapted Stein & Brown method) Melting Pt (deg C): 185.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.17E-009 (Modified Grain method) Subcooled liquid VP: 1.52E-007 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): 0.1657 log Kow used: 5.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.048367 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.94E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.832E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.35 (KowWin est) Log Kaw used: -5.920 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.270 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9259 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8294 (weeks ) Biowin4 (Primary Survey Model) : 3.9679 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6784 Biowin6 (MITI Non-Linear Model): 0.4852 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5826 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): 2.03E-005 Pa (1.52E-007 mm Hg) Log Koa (Koawin est ): 11.270 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.148 Octanol/air (Koa) model: 0.0457 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.842 Mackay model : 0.922 Octanol/air (Koa) model: 0.785 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.6083 E-12 cm3/molecule-sec Half-Life = 0.473 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.677 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.882 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.588E+004 Log Koc: 4.201 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 = 2.418 (BCF = 262.1) log Kow used: 5.35 (estimated) Volatilization from Water: Henry LC: 2.94E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.73E+004 hours (1554 days) Half-Life from Model Lake : 4.071E+005 hours (1.696E+004 days) Removal In Wastewater Treatment: Total removal: 86.07 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.34 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 0.277 6.08 1000 Water 13.1 360 1000 Soil 55.7 720 1000 Sediment 31 3.24e+003 0 Persistence Time: 750 hr
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