- 3 of 3 defined stereocentres
2'-Deoxy-3-methyladenosine
Cn1cnc(=N)c2c1n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O
InChI=1S/C11H15N5O3/c1-15-4-14-10(12)9-11(15)16(5-13-9)8-2-6(18)7(3-17)19-8/h4-8,12,17-18H,2-3H2,1H3/t6-,7+,8+/m0/s1
YUURLDZVDFJHRP-XLPZGREQSA-N
CSID:19994146, http://www.chemspider.com/Chemical-Structure.19994146.html (accessed 20:15, Nov 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, 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) = 0.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.97 (Adapted Stein & Brown method) Melting Pt (deg C): 206.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-012 (Modified Grain method) Subcooled liquid VP: 1.44E-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): 1.227e+004 log Kow used: 0.23 (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: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.836E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.23 (KowWin est) Log Kaw used: -16.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.344 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5914 Biowin2 (Non-Linear Model) : 0.1243 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9242 (weeks ) Biowin4 (Primary Survey Model) : 3.7142 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3742 Biowin6 (MITI Non-Linear Model): 0.0500 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7331 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): 1.92E-008 Pa (1.44E-010 mm Hg) Log Koa (Koawin est ): 16.344 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 156 Octanol/air (Koa) model: 5.42E+003 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 = 122.6164 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.047 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: 0.23 (estimated) Volatilization from Water: Henry LC: 1.88E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.072E+014 hours (2.113E+013 days) Half-Life from Model Lake : 5.533E+015 hours (2.306E+014 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 3.68e-007 2.09 1000 Water 38.1 360 1000 Soil 61.8 720 1000 Sediment 0.0708 3.24e+003 0 Persistence Time: 585 hr
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