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- 1 of 1 defined stereocentres
Methyl 4-azido-N-(bromoacetyl)-L-phenylalaninate
COC(=O)[C@H](Cc1ccc(cc1)N=[N+]=[N-])NC(=O)CBr
InChI=1S/C12H13BrN4O3/c1-20-12(19)10(15-11(18)7-13)6-8-2-4-9(5-3-8)16-17-14/h2-5,10H,6-7H2,1H3,(H,15,18)/t10-/m0/s1
WIVOZTXRSUHINO-JTQLQIEISA-N
CSID:166504, http://www.chemspider.com/Chemical-Structure.166504.html (accessed 06:52, May 8, 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) = -4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 623.29 (Adapted Stein & Brown method) Melting Pt (deg C): 270.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.65E-014 (Modified Grain method) Subcooled liquid VP: 1.81E-011 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): 4.891e+005 log Kow used: -4.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 376.93 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Haloacetamides Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.19E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.360E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.21 (KowWin est) Log Kaw used: -17.673 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.463 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9775 Biowin2 (Non-Linear Model) : 0.7416 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4831 (weeks-months) Biowin4 (Primary Survey Model) : 3.7553 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2284 Biowin6 (MITI Non-Linear Model): 0.0262 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3615 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): 2.41E-009 Pa (1.81E-011 mm Hg) Log Koa (Koawin est ): 13.463 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E+003 Octanol/air (Koa) model: 7.13 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.0154 E-12 cm3/molecule-sec Half-Life = 0.890 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.682 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 26.81 Log Koc: 1.428 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.628E-002 L/mol-sec Kb Half-Life at pH 8: 173.333 days Kb Half-Life at pH 7: 4.746 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -4.21 (estimated) Volatilization from Water: Henry LC: 5.19E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.087E+016 hours (8.695E+014 days) Half-Life from Model Lake : 2.276E+017 hours (9.485E+015 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 6.75e-008 21.4 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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