Try beta.chemspider
- 1 of 1 defined stereocentres
N-(4-Azido-2,3,5,6-tetrafluorobenzoyl)-L-tyrosine
c1cc(ccc1C[C@@H](C(=O)O)NC(=O)c2c(c(c(c(c2F)F)N=[N+]=[N-])F)F)O
InChI=1S/C16H10F4N4O4/c17-10-9(11(18)13(20)14(12(10)19)23-24-21)15(26)22-8(16(27)28)5-6-1-3-7(25)4-2-6/h1-4,8,25H,5H2,(H,22,26)(H,27,28)/t8-/m0/s1
OTOYSZBRLQZOQG-QMMMGPOBSA-N
CSID:2300131, http://www.chemspider.com/Chemical-Structure.2300131.html (accessed 13:21, Apr 25, 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) = -3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 715.42 (Adapted Stein & Brown method) Melting Pt (deg C): 313.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-018 (Modified Grain method) Subcooled liquid VP: 2.78E-015 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): 1.849e+005 log Kow used: -3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4053.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.38E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.575E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.44 (KowWin est) Log Kaw used: -23.658 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.218 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -2.2292 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9810 (recalcitrant) Biowin4 (Primary Survey Model) : 3.8877 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1170 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5714 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): 3.71E-013 Pa (2.78E-015 mm Hg) Log Koa (Koawin est ): 20.218 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.09E+006 Octanol/air (Koa) model: 4.06E+007 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 = 55.3078 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.321 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 311.6 Log Koc: 2.494 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: -3.44 (estimated) Volatilization from Water: Henry LC: 5.38E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.175E+022 hours (9.061E+020 days) Half-Life from Model Lake : 2.372E+023 hours (9.884E+021 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 3.84e-010 4.64 1000 Water 53.9 4.32e+003 1000 Soil 46 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight