- Charge
[1-Acetamido-2-(1-naphthyl)ethyl](dihydroxy)(serinato-kappaO~3~)borate(1-)
[B-](C(Cc1cccc2c1cccc2)NC(=O)C)(O)(O)OCC(C(=O)O)N
InChI=1S/C17H22BN2O6/c1-11(21)20-16(18(24,25)26-10-15(19)17(22)23)9-13-7-4-6-12-5-2-3-8-14(12)13/h2-8,15-16,24-25H,9-10,19H2,1H3,(H,20,21)(H,22,23)/q-1
KJSNEFAXFLDDDR-UHFFFAOYSA-N
CSID:2596632, http://www.chemspider.com/Chemical-Structure.2596632.html (accessed 06:54, Apr 18, 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) = -2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 693.84 (Adapted Stein & Brown method) Melting Pt (deg C): 335.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.33E-021 (Modified Grain method) Subcooled liquid VP: 2.76E-017 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): 196.9 log Kow used: -2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.4206e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.011E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0669 Biowin2 (Non-Linear Model) : 0.9479 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6610 (weeks-months) Biowin4 (Primary Survey Model) : 3.8924 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0710 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5428 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): 3.68E-015 Pa (2.76E-017 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.15E+008 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.2667 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.849 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 : 2.001E+004 Log Koc: 4.301 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: -2.28 (estimated) Volatilization from Water: Henry LC: 2.01E-023 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.534E+019 hours (2.306E+018 days) Half-Life from Model Lake : 6.037E+020 hours (2.516E+019 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 2.6e-005 1.7 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 972 hr
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