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6-(4-Amino-2-oxo-1(2H)-pyrimidinyl)-4,5-dihydroxy-3-[(3-hydroxy-2-{[(methylamino)acetyl]amino}propanoyl)amino]tetrahydro-2H-pyran-2-carboxamide
CNCC(=O)NC(CO)C(=O)NC1C(C(C(OC1C(=O)N)n2ccc(nc2=O)N)O)O
InChI=1S/C16H25N7O8/c1-19-4-8(25)20-6(5-24)14(29)22-9-10(26)11(27)15(31-12(9)13(18)28)23-3-2-7(17)21-16(23)30/h2-3,6,9-12,15,19,24,26-27H,4-5H2,1H3,(H2,18,28)(H,20,25)(H,22,29)(H2,17,21,30)
AMNAZJFEONUVTD-UHFFFAOYSA-N
CSID:140365, http://www.chemspider.com/Chemical-Structure.140365.html (accessed 01:16, 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) = -6.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 835.39 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.87E-027 (Modified Grain method) Subcooled liquid VP: 5.06E-023 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): 1e+006 log Kow used: -6.65 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-039 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.759E-033 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -6.65 (KowWin est) Log Kaw used: -37.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 30.388 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4496 Biowin2 (Non-Linear Model) : 0.9970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5523 (weeks-months) Biowin4 (Primary Survey Model) : 4.2462 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4142 Biowin6 (MITI Non-Linear Model): 0.0081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6924 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): 6.75E-021 Pa (5.06E-023 mm Hg) Log Koa (Koawin est ): 30.388 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.45E+014 Octanol/air (Koa) model: 6E+017 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 = 289.4224 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.609 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 38.99 Log Koc: 1.591 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: -6.65 (estimated) Volatilization from Water: Henry LC: 2.24E-039 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.504E+035 hours (2.293E+034 days) Half-Life from Model Lake : 6.004E+036 hours (2.502E+035 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 1.76e-015 0.882 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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