Try beta.chemspider
- 1 of 1 defined stereocentres
3,5-Dibromotyrosine
c1c(cc(c(c1Br)O)Br)C[C@@H](C(=O)O)N
InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1
COESHZUDRKCEPA-ZETCQYMHSA-N
CSID:60854, http://www.chemspider.com/Chemical-Structure.60854.html (accessed 02:50, May 15, 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) = 0.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.69 (Adapted Stein & Brown method) Melting Pt (deg C): 299.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.38E-010 (Modified Grain method) MP (exp database): 245 deg C Subcooled liquid VP: 1.06E-007 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): 225.8 log Kow used: 0.02 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 4000 mg/L (25 deg C) Exper. Ref: MERCK INDEX (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5086.6 mg/L Wat Sol (Exper. database match) = 4000.00 Exper. Ref: MERCK INDEX (1996) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.652E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.02 (KowWin est) Log Kaw used: -13.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.110 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7625 Biowin2 (Non-Linear Model) : 0.1276 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5486 (weeks-months) Biowin4 (Primary Survey Model) : 3.4517 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2260 Biowin6 (MITI Non-Linear Model): 0.0521 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8024 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): 1.41E-005 Pa (1.06E-007 mm Hg) Log Koa (Koawin est ): 13.110 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.212 Octanol/air (Koa) model: 3.16 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.885 Mackay model : 0.944 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.7743 E-12 cm3/molecule-sec Half-Life = 0.262 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.148 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 265.6 Log Koc: 2.424 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: 0.02 (estimated) Volatilization from Water: Henry LC: 1.99E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.417E+011 hours (2.257E+010 days) Half-Life from Model Lake : 5.909E+012 hours (2.462E+011 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 1.38e-007 6.3 1000 Water 45.7 900 1000 Soil 54.2 1.8e+003 1000 Sediment 0.0887 8.1e+003 0 Persistence Time: 982 hr
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