Try beta.chemspider
- 1 of 1 defined stereocentres
N-[4-(6-Amino-3-oxo-1,2,4-benzotriazin-2(3H)-yl)benzoyl]-L-glutamic acid
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)n2c(=O)nc3cc(ccc3n2)N
InChI=1S/C19H17N5O6/c20-11-3-6-13-15(9-11)22-19(30)24(23-13)12-4-1-10(2-5-12)17(27)21-14(18(28)29)7-8-16(25)26/h1-6,9,14H,7-8,20H2,(H,21,27)(H,25,26)(H,28,29)/t14-/m0/s1
DWTGBHWQSDBXRT-AWEZNQCLSA-N
CSID:114879, http://www.chemspider.com/Chemical-Structure.114879.html (accessed 14:34, Apr 25, 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) = 0.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 739.34 (Adapted Stein & Brown method) Melting Pt (deg C): 341.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.61E-018 (Modified Grain method) Subcooled liquid VP: 1.46E-014 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): 68.71 log Kow used: 0.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9442.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Hydrazines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.62E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.844E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.31 (KowWin est) Log Kaw used: -22.724 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.034 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0611 Biowin2 (Non-Linear Model) : 0.9050 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9895 (weeks ) Biowin4 (Primary Survey Model) : 4.2741 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1101 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1029 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): 1.95E-012 Pa (1.46E-014 mm Hg) Log Koa (Koawin est ): 23.034 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.54E+006 Octanol/air (Koa) model: 2.65E+010 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 = 162.4710 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.790 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec Half-Life = 1.415 Days (at 7E11 mol/cm3) Half-Life = 33.956 Hrs 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 : 1.654E+004 Log Koc: 4.218 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: 0.31 (estimated) Volatilization from Water: Henry LC: 4.62E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.57E+021 hours (1.071E+020 days) Half-Life from Model Lake : 2.804E+022 hours (1.168E+021 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 1.97e-009 1.51 1000 Water 37.9 360 1000 Soil 62 720 1000 Sediment 0.0707 3.24e+003 0 Persistence Time: 586 hr
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