2-Chloro-4H-furo[3,2-b]pyrrole-5-carboxylic acid
c1c2c(cc([nH]2)C(=O)O)oc1Cl
InChI=1S/C7H4ClNO3/c8-6-2-3-5(12-6)1-4(9-3)7(10)11/h1-2,9H,(H,10,11)
AFEBFEJAYWJLIR-UHFFFAOYSA-N
CSID:11451764, http://www.chemspider.com/Chemical-Structure.11451764.html (accessed 03:23, Apr 19, 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) = 1.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.27 (Adapted Stein & Brown method) Melting Pt (deg C): 127.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-005 (Modified Grain method) Subcooled liquid VP: 0.00013 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): 1117 log Kow used: 1.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1407.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.689E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.95 (KowWin est) Log Kaw used: -9.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.218 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6536 Biowin2 (Non-Linear Model) : 0.6858 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6704 (weeks-months) Biowin4 (Primary Survey Model) : 3.4224 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5597 Biowin6 (MITI Non-Linear Model): 0.4097 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5085 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): 0.0173 Pa (0.00013 mm Hg) Log Koa (Koawin est ): 11.218 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000173 Octanol/air (Koa) model: 0.0406 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00621 Mackay model : 0.0137 Octanol/air (Koa) model: 0.764 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.8164 E-12 cm3/molecule-sec Half-Life = 5.889 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 70.665 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 76.62 Log Koc: 1.884 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: 1.95 (estimated) Volatilization from Water: Henry LC: 1.32E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.042E+007 hours (2.518E+006 days) Half-Life from Model Lake : 6.591E+008 hours (2.746E+007 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 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 0.00013 141 1000 Water 24 900 1000 Soil 76 1.8e+003 1000 Sediment 0.0873 8.1e+003 0 Persistence Time: 1.4e+003 hr
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