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- 1 of 1 defined stereocentres
N-Iodo-L-tyrosine
c1cc(ccc1C[C@@H](C(=O)O)NI)O
InChI=1S/C9H10INO3/c10-11-8(9(13)14)5-6-1-3-7(12)4-2-6/h1-4,8,11-12H,5H2,(H,13,14)/t8-/m0/s1
ZLVYMPOQNJTFSG-QMMMGPOBSA-N
Date of deprecation: 14:04, Oct 20, 2015 Reason for deprecation: Deprecate record: appears to be an example of a text-mining / name-to-structure conversion error - almost all the datasources are text only datasources
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.25 (Adapted Stein & Brown method) Melting Pt (deg C): 156.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.91E-008 (Modified Grain method) Subcooled liquid VP: 2.2E-006 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): 7.399e+004 log Kow used: 0.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.412E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.18 (KowWin est) Log Kaw used: -11.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.387 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8445 Biowin2 (Non-Linear Model) : 0.6850 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8667 (weeks ) Biowin4 (Primary Survey Model) : 3.7614 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0296 Biowin6 (MITI Non-Linear Model): 0.0114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4342 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): 0.000293 Pa (2.2E-006 mm Hg) Log Koa (Koawin est ): 11.387 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0102 Octanol/air (Koa) model: 0.0598 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.27 Mackay model : 0.45 Octanol/air (Koa) model: 0.827 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.0557 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.173 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.36 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 187.7 Log Koc: 2.273 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: 0.18 (estimated) Volatilization from Water: Henry LC: 1.52E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.75E+009 hours (2.812E+008 days) Half-Life from Model Lake : 7.364E+010 hours (3.068E+009 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 5.16e-006 4.35 1000 Water 38.2 360 1000 Soil 61.7 720 1000 Sediment 0.0709 3.24e+003 0 Persistence Time: 584 hr
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