6-Oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromene-3,4-diyl diacetate
CC(=O)Oc1ccc2c3c(c(=O)oc2c1OC(=O)C)CCCC3
InChI=1S/C17H16O6/c1-9(18)21-14-8-7-12-11-5-3-4-6-13(11)17(20)23-15(12)16(14)22-10(2)19/h7-8H,3-6H2,1-2H3
BMSKWWVRLBNGOP-UHFFFAOYSA-N
CSID:2161851, http://www.chemspider.com/Chemical-Structure.2161851.html (accessed 08:46, 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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.94 (Adapted Stein & Brown method) Melting Pt (deg C): 138.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-007 (Modified Grain method) Subcooled liquid VP: 1.45E-006 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): 26.54 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 89.115 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.92E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.631E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: -7.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.115 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1195 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9208 (weeks ) Biowin4 (Primary Survey Model) : 4.0783 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8985 Biowin6 (MITI Non-Linear Model): 0.8763 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5216 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): 0.000193 Pa (1.45E-006 mm Hg) Log Koa (Koawin est ): 10.115 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0155 Octanol/air (Koa) model: 0.0032 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.359 Mackay model : 0.554 Octanol/air (Koa) model: 0.204 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.6402 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.100 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min Fraction sorbed to airborne particulates (phi): 0.457 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4580 Log Koc: 3.661 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 = 1.617 (BCF = 41.37) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 1.92E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.423E+005 hours (2.26E+004 days) Half-Life from Model Lake : 5.917E+006 hours (2.465E+005 days) Removal In Wastewater Treatment: Total removal: 5.78 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.65 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 0.00256 0.0255 1000 Water 25.1 360 1000 Soil 74.4 720 1000 Sediment 0.428 3.24e+003 0 Persistence Time: 465 hr
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