- 4 of 4 defined stereocentres
5-Amino-1-(5-amino-5-deoxy-beta-D-ribofuranosyl)-N-(4-chlorobenzyl)-1H-imidazole-4-carboxamide
c1cc(ccc1CNC(=O)c2c(n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN)O)O)N)Cl
InChI=1S/C16H20ClN5O4/c17-9-3-1-8(2-4-9)6-20-15(25)11-14(19)22(7-21-11)16-13(24)12(23)10(5-18)26-16/h1-4,7,10,12-13,16,23-24H,5-6,18-19H2,(H,20,25)/t10-,12-,13-,16-/m1/s1
FEIAOOLXGPSVDK-XNIJJKJLSA-N
CSID:166944, http://www.chemspider.com/Chemical-Structure.166944.html (accessed 06:15, Mar 29, 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) = -0.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 665.16 (Adapted Stein & Brown method) Melting Pt (deg C): 289.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.88E-019 (Modified Grain method) Subcooled liquid VP: 2.51E-016 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): 407.5 log Kow used: -0.38 (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 Aromatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.20E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.551E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.38 (KowWin est) Log Kaw used: -25.883 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.503 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4837 Biowin2 (Non-Linear Model) : 0.0235 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2953 (weeks-months) Biowin4 (Primary Survey Model) : 3.5210 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0070 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5270 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): 3.35E-014 Pa (2.51E-016 mm Hg) Log Koa (Koawin est ): 25.503 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.96E+007 Octanol/air (Koa) model: 7.82E+012 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 = 130.6528 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.982 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 : 10 Log Koc: 1.000 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: -0.38 (estimated) Volatilization from Water: Henry LC: 3.2E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.575E+024 hours (1.49E+023 days) Half-Life from Model Lake : 3.9E+025 hours (1.625E+024 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 3.36e-011 1.96 1000 Water 46.2 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 976 hr
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