Try beta.chemspider
(2E)-(4-Chloro-5-oxo-2(5H)-furanylidene)acetic acid
C\1=C(C(=O)O/C1=C/C(=O)O)Cl
InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)
ADSGHWJRPOXXTD-UHFFFAOYSA-N
CSID:165203, http://www.chemspider.com/Chemical-Structure.165203.html (accessed 06:04, Jun 1, 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) = -0.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 338.46 (Adapted Stein & Brown method) Melting Pt (deg C): 110.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.59E-005 (Modified Grain method) Subcooled liquid VP: 0.000247 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): 3.465e+005 log Kow used: -0.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30648 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Vinyl/Allyl Halides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.379E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.44 (KowWin est) Log Kaw used: -7.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.931 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7999 Biowin2 (Non-Linear Model) : 0.9677 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1451 (weeks ) Biowin4 (Primary Survey Model) : 4.1098 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7312 Biowin6 (MITI Non-Linear Model): 0.6191 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0330 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): 0.0329 Pa (0.000247 mm Hg) Log Koa (Koawin est ): 6.931 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.11E-005 Octanol/air (Koa) model: 2.09E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00328 Mackay model : 0.00723 Octanol/air (Koa) model: 0.000168 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.2085 E-12 cm3/molecule-sec Half-Life = 1.484 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.806 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.115830 E-17 cm3/molecule-sec Half-Life = 9.894 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.00526 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: -0.44 (estimated) Volatilization from Water: Henry LC: 1.04E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.438E+005 hours (3.099E+004 days) Half-Life from Model Lake : 8.114E+006 hours (3.381E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0244 31 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 577 hr
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