- 3 of 4 defined stereocentres
2-Amino-8-(D-ribofuranosyl)imidazo[1,2-a][1,3,5]triazin-4(8H)-one
c1cn(c2n1c(=O)nc(n2)N)C3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI=1S/C10H13N5O5/c11-8-12-9-14(1-2-15(9)10(19)13-8)7-6(18)5(17)4(3-16)20-7/h1-2,4-7,16-18H,3H2,(H2,11,13,19)/t4-,5-,6-,7?/m1/s1
ZQUTYCUKRGSIGL-RKEPMNIXSA-N
CSID:13096403, http://www.chemspider.com/Chemical-Structure.13096403.html (accessed 12:52, May 30, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.51 (Adapted Stein & Brown method) Melting Pt (deg C): 212.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-013 (Modified Grain method) Subcooled liquid VP: 2.01E-011 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: -4.29 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.27E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.603E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.29 (KowWin est) Log Kaw used: -22.032 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.742 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7415 Biowin2 (Non-Linear Model) : 0.2517 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0445 (weeks ) Biowin4 (Primary Survey Model) : 3.8177 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4659 Biowin6 (MITI Non-Linear Model): 0.0586 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0139 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): 2.68E-009 Pa (2.01E-011 mm Hg) Log Koa (Koawin est ): 17.742 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12E+003 Octanol/air (Koa) model: 1.36E+005 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 = 223.9884 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.573 Hrs 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 : 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: -4.29 (estimated) Volatilization from Water: Henry LC: 2.27E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.341E+020 hours (1.809E+019 days) Half-Life from Model Lake : 4.735E+021 hours (1.973E+020 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 3.31e-012 1.14 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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