Try beta.chemspider
- 4 of 4 defined stereocentres
2-Amino-8-(4-methyl-1-piperazinyl)-9-(beta-L-ribofuranosyl)-3,9-dihydro-6H-purin-6-one
CN1CCN(CC1)c2nc3c(n2[C@@H]4[C@H]([C@H]([C@@H](O4)CO)O)O)[nH]c(nc3=O)N
InChI=1S/C15H23N7O5/c1-20-2-4-21(5-3-20)15-17-8-11(18-14(16)19-12(8)26)22(15)13-10(25)9(24)7(6-23)27-13/h7,9-10,13,23-25H,2-6H2,1H3,(H3,16,18,19,26)/t7-,9-,10-,13-/m0/s1
HDCQGHNJHFUBMS-PYSAPBNWSA-N
CSID:2093396, http://www.chemspider.com/Chemical-Structure.2093396.html (accessed 18:21, Apr 23, 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) = -2.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 737.75 (Adapted Stein & Brown method) Melting Pt (deg C): 323.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.35E-023 (Modified Grain method) Subcooled liquid VP: 1.49E-019 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): 2.479e+005 log Kow used: -2.10 (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 Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.92E-031 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.285E-028 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.10 (KowWin est) Log Kaw used: -29.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.005 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0505 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1830 (months ) Biowin4 (Primary Survey Model) : 2.9917 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0865 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8262 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): 1.99E-017 Pa (1.49E-019 mm Hg) Log Koa (Koawin est ): 27.005 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.51E+011 Octanol/air (Koa) model: 2.48E+014 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 = 205.3648 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.625 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: -2.10 (estimated) Volatilization from Water: Henry LC: 1.92E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.955E+027 hours (2.481E+026 days) Half-Life from Model Lake : 6.497E+028 hours (2.707E+027 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 3.53e-011 1.25 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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