9-Amino-12-(2-amino-1-hydroxy-2-oxoethyl)-4-hydroxy-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.1~3,7~]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxylic acid
c1cc2ccc1CC(NC(=O)C(NC(=O)C(Cc3ccc(c(c3)O2)O)N)C(C(=O)N)O)C(=O)O
InChI=1S/C22H24N4O8/c23-13-7-11-3-6-15(27)16(9-11)34-12-4-1-10(2-5-12)8-14(22(32)33)25-21(31)17(26-20(13)30)18(28)19(24)29/h1-6,9,13-14,17-18,27-28H,7-8,23H2,(H2,24,29)(H,25,31)(H,26,30)(H,32,33)
BIINTWLXGRHBOS-UHFFFAOYSA-N
CSID:143511, http://www.chemspider.com/Chemical-Structure.143511.html (accessed 08:45, Apr 20, 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) = -1.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 915.02 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-027 (Modified Grain method) Subcooled liquid VP: 7.23E-024 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): 417.9 log Kow used: -1.67 (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 Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.94E-031 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.097E-030 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.67 (KowWin est) Log Kaw used: -28.920 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.250 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.8954 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3900 (weeks-months) Biowin4 (Primary Survey Model) : 4.3204 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2543 Biowin6 (MITI Non-Linear Model): 0.0091 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0711 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): 9.64E-022 Pa (7.23E-024 mm Hg) Log Koa (Koawin est ): 27.250 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.11E+015 Octanol/air (Koa) model: 4.37E+014 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.2967 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.837 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 7745 Log Koc: 3.889 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: -1.67 (estimated) Volatilization from Water: Henry LC: 2.94E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.329E+027 hours (1.804E+026 days) Half-Life from Model Lake : 4.722E+028 hours (1.968E+027 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 1.61e-006 1.67 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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