9-Amino-12-[carboxy(hydroxy)methyl]-4-methoxy-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
COc1ccc2cc1Oc3ccc(cc3)CC(NC(=O)C(NC(=O)C(C2)N)C(C(=O)O)O)C(=O)O
InChI=1S/C23H25N3O9/c1-34-16-7-4-12-8-14(24)20(28)26-18(19(27)23(32)33)21(29)25-15(22(30)31)9-11-2-5-13(6-3-11)35-17(16)10-12/h2-7,10,14-15,18-19,27H,8-9,24H2,1H3,(H,25,29)(H,26,28)(H,30,31)(H,32,33)
OMRYGLOMNVJTNU-UHFFFAOYSA-N
CSID:129145, http://www.chemspider.com/Chemical-Structure.129145.html (accessed 20:22, Apr 19, 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) = -0.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 874.82 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.17E-026 (Modified Grain method) Subcooled liquid VP: 1.63E-022 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): 4.311 log Kow used: -0.14 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.19E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.716E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.14 (KowWin est) Log Kaw used: -24.475 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.335 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.7669 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6612 (weeks-months) Biowin4 (Primary Survey Model) : 4.5163 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3956 Biowin6 (MITI Non-Linear Model): 0.0177 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2987 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): 2.17E-020 Pa (1.63E-022 mm Hg) Log Koa (Koawin est ): 24.335 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.38E+014 Octanol/air (Koa) model: 5.31E+011 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 = 122.1740 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.051 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 : 3404 Log Koc: 3.532 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: -0.14 (estimated) Volatilization from Water: Henry LC: 8.19E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.578E+023 hours (6.576E+021 days) Half-Life from Model Lake : 1.722E+024 hours (7.174E+022 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00196 2.1 1000 Water 46 900 1000 Soil 53.9 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 972 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight