Try beta.chemspider
N-(Bromoacetyl)phenylalanine
c1ccc(cc1)CC(C(=O)O)NC(=O)CBr
InChI=1S/C11H12BrNO3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)(H,15,16)
VTPIBSARWNWKDF-UHFFFAOYSA-N
CSID:244533, http://www.chemspider.com/Chemical-Structure.244533.html (accessed 07:28, Apr 24, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.21 (Adapted Stein & Brown method) Melting Pt (deg C): 185.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-008 (Modified Grain method) Subcooled liquid VP: 7.67E-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): 452.6 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7835.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Haloacetamides-acid Benzyl Halides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.50E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.339E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -11.735 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.505 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0308 Biowin2 (Non-Linear Model) : 0.5531 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8534 (weeks ) Biowin4 (Primary Survey Model) : 3.9977 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2496 Biowin6 (MITI Non-Linear Model): 0.0303 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2934 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): 0.000102 Pa (7.67E-007 mm Hg) Log Koa (Koawin est ): 13.505 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0293 Octanol/air (Koa) model: 7.85 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.514 Mackay model : 0.701 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.5476 E-12 cm3/molecule-sec Half-Life = 0.547 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.566 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.608 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 98.63 Log Koc: 1.994 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: 1.77 (estimated) Volatilization from Water: Henry LC: 4.5E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.201E+010 hours (9.17E+008 days) Half-Life from Model Lake : 2.401E+011 hours (1E+010 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 2.2e-006 13.1 1000 Water 25.6 360 1000 Soil 74.4 720 1000 Sediment 0.0726 3.24e+003 0 Persistence Time: 683 hr
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