N~2~-(Bromoacetyl)arginine
C(CC(C(=O)O)NC(=O)CBr)CNC(=N)N
InChI=1S/C8H15BrN4O3/c9-4-6(14)13-5(7(15)16)2-1-3-12-8(10)11/h5H,1-4H2,(H,13,14)(H,15,16)(H4,10,11,12)
ITHXTSANOXLYDY-UHFFFAOYSA-N
CSID:11319627, http://www.chemspider.com/Chemical-Structure.11319627.html (accessed 18:49, Mar 28, 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) = -0.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.19 (Adapted Stein & Brown method) Melting Pt (deg C): 203.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-009 (Modified Grain method) Subcooled liquid VP: 8.67E-008 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): 4147 log Kow used: -0.95 (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: Aliphatic Amines-acid Haloacetamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.85E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.058E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.95 (KowWin est) Log Kaw used: -19.553 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.603 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8437 Biowin2 (Non-Linear Model) : 0.0919 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8863 (weeks ) Biowin4 (Primary Survey Model) : 4.0483 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3856 Biowin6 (MITI Non-Linear Model): 0.0516 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7522 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): 1.16E-005 Pa (8.67E-008 mm Hg) Log Koa (Koawin est ): 18.603 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.26 Octanol/air (Koa) model: 9.84E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.904 Mackay model : 0.954 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.0638 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.156 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 34.31 Log Koc: 1.535 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: -0.95 (estimated) Volatilization from Water: Henry LC: 6.85E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.468E+018 hours (6.118E+016 days) Half-Life from Model Lake : 1.602E+019 hours (6.674E+017 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 2.37e-013 2.31 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight