You have reached the page for a ChemSpider record that has been deprecated.
This page is not active and is only accessible by directly using this URL. If you have been directed here from another website or database please notify the administrator of that resource. See below for more details.
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)
OIRDTQYFTABQOQ-UHFFFAOYSA-N
Date of deprecation: 17:12, Apr 8, 2015 Reason for deprecation: Deprecate record: 4 undefined stereocentres
If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.
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) = -1.38 Log Kow (Exper. database match) = -1.05 Exper. Ref: Hansch,C et al. (1995) Log Kow (Exper. database match) = -1.11 Exper. Ref: Pomona (1987) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.33 (Adapted Stein & Brown method) Melting Pt (deg C): 230.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.29E-015 (Modified Grain method) MP (exp database): 257-257.5 deg C Subcooled liquid VP: 1.12E-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): 8228 log Kow used: -1.11 (expkow database) 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: Aromatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.406E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.11 (exp database) Log Kaw used: -20.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.233 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5154 Biowin2 (Non-Linear Model) : 0.0590 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9449 (weeks ) Biowin4 (Primary Survey Model) : 3.7324 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3599 Biowin6 (MITI Non-Linear Model): 0.0336 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6922 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): 1.49E-010 Pa (1.12E-012 mm Hg) Log Koa (Koawin est ): 19.233 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01E+004 Octanol/air (Koa) model: 4.2E+006 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 = 238.3639 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.538 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: -1.11 (expkow database) Volatilization from Water: Henry LC: 1.11E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.623E+018 hours (3.593E+017 days) Half-Life from Model Lake : 9.407E+019 hours (3.919E+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 6.71e-009 1.08 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight