Try beta.chemspider
[(8-Chloro-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetic acid
c1c2c(cc(c1Cl)OCC(=O)O)oc(=O)c3c2CCC3
InChI=1S/C14H11ClO5/c15-10-4-9-7-2-1-3-8(7)14(18)20-11(9)5-12(10)19-6-13(16)17/h4-5H,1-3,6H2,(H,16,17)
XAVICLHQMPREMA-UHFFFAOYSA-N
CSID:1463368, http://www.chemspider.com/Chemical-Structure.1463368.html (accessed 23:52, 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) = 2.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.08 (Adapted Stein & Brown method) Melting Pt (deg C): 194.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.32E-009 (Modified Grain method) Subcooled liquid VP: 2.61E-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): 188.1 log Kow used: 2.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 124.45 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.31E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.905E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.62 (KowWin est) Log Kaw used: -9.025 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.645 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8036 Biowin2 (Non-Linear Model) : 0.9777 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7880 (weeks ) Biowin4 (Primary Survey Model) : 3.9489 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6868 Biowin6 (MITI Non-Linear Model): 0.5205 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4455 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): 3.48E-005 Pa (2.61E-007 mm Hg) Log Koa (Koawin est ): 11.645 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0862 Octanol/air (Koa) model: 0.108 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.757 Mackay model : 0.873 Octanol/air (Koa) model: 0.897 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.2557 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.041 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): 0.815 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 66.9 Log Koc: 1.825 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 = 0.500 (BCF = 3.162) log Kow used: 2.62 (estimated) Volatilization from Water: Henry LC: 2.31E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.351E+007 hours (1.813E+006 days) Half-Life from Model Lake : 4.746E+008 hours (1.978E+007 days) Removal In Wastewater Treatment: Total removal: 3.49 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.38 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 0.00123 0.0255 1000 Water 22 360 1000 Soil 77.8 720 1000 Sediment 0.187 3.24e+003 0 Persistence Time: 579 hr
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