Try beta.chemspider
- 3 of 3 defined stereocentres
N-{4-[(6aR,10aS)-3-Amino-1-oxo-1,5,6,6a,7,8,10,10a-octahydropyrimido[4,5-c][2,6]naphthyridin-9(4H)-yl]benzoyl}-L-glutamic acid
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N2CC[C@H]3CNc4c(c(=O)nc([nH]4)N)[C@H]3C2
InChI=1S/C22H26N6O6/c23-22-26-18-17(20(32)27-22)14-10-28(8-7-12(14)9-24-18)13-3-1-11(2-4-13)19(31)25-15(21(33)34)5-6-16(29)30/h1-4,12,14-15H,5-10H2,(H,25,31)(H,29,30)(H,33,34)(H4,23,24,26,27,32)/t12-,14-,15-/m0/s1
MUNDNNLSVBKBJD-QEJZJMRPSA-N
CSID:116088, http://www.chemspider.com/Chemical-Structure.116088.html (accessed 05:59, Apr 26, 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) = -1.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 896.11 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-022 (Modified Grain method) Subcooled liquid VP: 7.24E-019 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): 985.7 log Kow used: -1.48 (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 : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.855E-026 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) : 0.8277 Biowin2 (Non-Linear Model) : 0.3084 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6041 (weeks-months) Biowin4 (Primary Survey Model) : 3.9008 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0653 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1526 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): 9.65E-017 Pa (7.24E-019 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.11E+010 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 = 350.6205 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.964 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 3.371E+004 Log Koc: 4.528 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: -1.48 (estimated) Volatilization from Water: Henry LC: 8.86E-026 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.434E+022 hours (5.975E+020 days) Half-Life from Model Lake : 1.564E+023 hours (6.519E+021 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 4.86e-006 0.711 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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