- 3 of 3 defined stereocentres
2'-Deoxy-2-oxo-2-hydroadenosine 5'-(dihydrogen phosphate)
c1nc2c(nc(nc2n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
InChI=1S/C10H14N5O7P/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
GEQDRKVFKBSPSW-KVQBGUIXSA-N
CSID:4883392, http://www.chemspider.com/Chemical-Structure.4883392.html (accessed 08:05, Mar 28, 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) = -3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-011 (Modified Grain method) Subcooled liquid VP: 8.76E-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): 7.757e+005 log Kow used: -3.97 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.64E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.213E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.97 (KowWin est) Log Kaw used: -26.967 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.997 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5474 Biowin2 (Non-Linear Model) : 0.0421 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6076 (weeks-months) Biowin4 (Primary Survey Model) : 3.5098 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0060 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9527 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): 1.17E-008 Pa (8.76E-011 mm Hg) Log Koa (Koawin est ): 22.997 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 257 Octanol/air (Koa) model: 2.44E+010 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 = 252.8511 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.508 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 : 4.342E+004 Log Koc: 4.638 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: -3.97 (estimated) Volatilization from Water: Henry LC: 2.64E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.133E+025 hours (1.722E+024 days) Half-Life from Model Lake : 4.508E+026 hours (1.878E+025 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 3.66e-018 1.01 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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