Try beta.chemspider
- 2 of 2 defined stereocentres
(2R)-2-[(1R)-1-(6-Amino-9H-purin-9-yl)-2-oxoethoxy]-3-hydroxypropanal
c1nc(c2c(n1)n(cn2)[C@@H](C=O)O[C@H](CO)C=O)N
InChI=1S/C10H11N5O4/c11-9-8-10(13-4-12-9)15(5-14-8)7(3-18)19-6(1-16)2-17/h1,3-7,17H,2H2,(H2,11,12,13)/t6-,7+/m0/s1
ILMNSCQOSGKTNZ-NKWVEPMBSA-N
CSID:4513711, http://www.chemspider.com/Chemical-Structure.4513711.html (accessed 13:08, 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) = -2.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.07 (Adapted Stein & Brown method) Melting Pt (deg C): 215.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-012 (Modified Grain method) Subcooled liquid VP: 1.22E-010 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): 1.331e+005 log Kow used: -2.51 (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 Aromatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.62E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.989E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.51 (KowWin est) Log Kaw used: -20.830 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.320 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7682 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6740 (weeks-months) Biowin4 (Primary Survey Model) : 3.8697 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7153 Biowin6 (MITI Non-Linear Model): 0.6217 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1823 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): 1.63E-008 Pa (1.22E-010 mm Hg) Log Koa (Koawin est ): 18.320 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 184 Octanol/air (Koa) model: 5.13E+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 = 274.2014 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.086 Min 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: -2.51 (estimated) Volatilization from Water: Henry LC: 3.62E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.634E+019 hours (1.098E+018 days) Half-Life from Model Lake : 2.873E+020 hours (1.197E+019 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 5.24e-012 0.936 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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