- 2 of 2 defined stereocentres
(2R)-2-[(1R)-1-(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-oxoethoxy]-3-hydroxypropanal
c1nc2c(n1[C@@H](C=O)O[C@H](CO)C=O)[nH]c(nc2=O)N
InChI=1S/C10H11N5O5/c11-10-13-8-7(9(19)14-10)12-4-15(8)6(3-18)20-5(1-16)2-17/h1,3-6,17H,2H2,(H3,11,13,14,19)/t5-,6+/m0/s1
YSMPETHKGOIUHM-NTSWFWBYSA-N
CSID:4589116, http://www.chemspider.com/Chemical-Structure.4589116.html (accessed 02:07, Nov 29, 2023)
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) = -5.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.74 (Adapted Stein & Brown method) Melting Pt (deg C): 244.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.35E-015 (Modified Grain method) Subcooled liquid VP: 1.51E-012 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: -5.41 (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: Aldehydes Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.350E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.41 (KowWin est) Log Kaw used: -20.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.735 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9943 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7736 (weeks ) Biowin4 (Primary Survey Model) : 3.9550 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8214 Biowin6 (MITI Non-Linear Model): 0.7092 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6905 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.01E-010 Pa (1.51E-012 mm Hg) Log Koa (Koawin est ): 14.735 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.49E+004 Octanol/air (Koa) model: 133 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 = 260.2357 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.593 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 : 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: -5.41 (estimated) Volatilization from Water: Henry LC: 1.75E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.611E+018 hours (2.338E+017 days) Half-Life from Model Lake : 6.121E+019 hours (2.55E+018 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 3.97e-009 0.98 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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