Try beta.chemspider
- 4 of 4 defined stereocentres
9-(beta-L-Xylofuranosyl)-9H-purine-2,6-diamine
n2c1c(nc(nc1n(c2)[C@H]3O[C@H]([C@@H](O)[C@@H]3O)CO)N)N
InChI=1S/C10H14N6O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H4,11,12,14,15)/t3-,5+,6-,9-/m0/s1
ZDTFMPXQUSBYRL-HFXAWCPLSA-N
CSID:5540954, http://www.chemspider.com/Chemical-Structure.5540954.html (accessed 06:46, Apr 24, 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) = -1.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.90 (Adapted Stein & Brown method) Melting Pt (deg C): 249.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-016 (Modified Grain method) Subcooled liquid VP: 4.17E-014 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): 1.292e+004 log Kow used: -1.44 (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: Anilines (amino-meta) Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.312E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.44 (KowWin est) Log Kaw used: -20.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.802 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2745 Biowin2 (Non-Linear Model) : 0.0075 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7768 (weeks ) Biowin4 (Primary Survey Model) : 3.6024 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1493 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5099 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): 5.56E-012 Pa (4.17E-014 mm Hg) Log Koa (Koawin est ): 18.802 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.4E+005 Octanol/air (Koa) model: 1.56E+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: -1.44 (estimated) Volatilization from Water: Henry LC: 1.4E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.026E+018 hours (2.928E+017 days) Half-Life from Model Lake : 7.665E+019 hours (3.194E+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 1.18e-007 1.08 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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