Try beta.chemspider
3-[4,8-Dimethyl-2-oxo-7-(2H-tetrazol-5-ylmethoxy)-2H-chromen-3-yl]propanoic acid
Cc1c2ccc(c(c2oc(=O)c1CCC(=O)O)C)OCc3n[nH]nn3
InChI=1S/C16H16N4O5/c1-8-10-3-5-12(24-7-13-17-19-20-18-13)9(2)15(10)25-16(23)11(8)4-6-14(21)22/h3,5H,4,6-7H2,1-2H3,(H,21,22)(H,17,18,19,20)
FPRMFPUVPIIKRC-UHFFFAOYSA-N
CSID:1499338, http://www.chemspider.com/Chemical-Structure.1499338.html (accessed 14:32, Apr 27, 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) = 1.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 584.00 (Adapted Stein & Brown method) Melting Pt (deg C): 251.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.54E-013 (Modified Grain method) Subcooled liquid VP: 1.93E-010 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): 1862 log Kow used: 1.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3107.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.591E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.11 (KowWin est) Log Kaw used: -14.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.494 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0171 Biowin2 (Non-Linear Model) : 0.9966 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8101 (weeks ) Biowin4 (Primary Survey Model) : 3.9741 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5093 Biowin6 (MITI Non-Linear Model): 0.2297 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7752 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): 2.57E-008 Pa (1.93E-010 mm Hg) Log Koa (Koawin est ): 15.494 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 117 Octanol/air (Koa) model: 766 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.8083 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.763 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1925 Log Koc: 3.284 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: 1.11 (estimated) Volatilization from Water: Henry LC: 1.01E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.076E+013 hours (4.482E+011 days) Half-Life from Model Lake : 1.173E+014 hours (4.889E+012 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 1.75e-005 0.285 1000 Water 33.6 360 1000 Soil 66.3 720 1000 Sediment 0.069 3.24e+003 0 Persistence Time: 617 hr
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