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N-2-Furoyltyrosine
c1cc(oc1)C(=O)NC(Cc2ccc(cc2)O)C(=O)O
InChI=1S/C14H13NO5/c16-10-5-3-9(4-6-10)8-11(14(18)19)15-13(17)12-2-1-7-20-12/h1-7,11,16H,8H2,(H,15,17)(H,18,19)
QUOPBTWUZBWSAF-UHFFFAOYSA-N
CSID:491632, http://www.chemspider.com/Chemical-Structure.491632.html (accessed 06:48, May 9, 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) = 1.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.83 (Adapted Stein & Brown method) Melting Pt (deg C): 208.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.7E-011 (Modified Grain method) Subcooled liquid VP: 5.97E-009 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): 5824 log Kow used: 1.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.581e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.03E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.167E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.23 (KowWin est) Log Kaw used: -15.484 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.714 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0698 Biowin2 (Non-Linear Model) : 0.9805 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8828 (weeks ) Biowin4 (Primary Survey Model) : 4.0128 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2164 Biowin6 (MITI Non-Linear Model): 0.0915 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4199 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): 7.96E-007 Pa (5.97E-009 mm Hg) Log Koa (Koawin est ): 16.714 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.77 Octanol/air (Koa) model: 1.27E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.1690 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.393 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 427.1 Log Koc: 2.630 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: 1.23 (estimated) Volatilization from Water: Henry LC: 8.03E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.21E+014 hours (5.04E+012 days) Half-Life from Model Lake : 1.32E+015 hours (5.499E+013 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 3.6e-008 2.78 1000 Water 32.4 360 1000 Soil 67.6 720 1000 Sediment 0.0688 3.24e+003 0 Persistence Time: 626 hr
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