Try beta.chemspider
- 4 of 4 defined stereocentres
(1S,2S,3R,5R)-3-(2,6-Diamino-9H-purin-9-yl)-5-(hydroxymethyl)-1,2-cyclopentanediol
c1nc2c(nc(nc2n1[C@@H]3C[C@@H]([C@@H]([C@H]3O)O)CO)N)N
InChI=1S/C11H16N6O3/c12-9-6-10(16-11(13)15-9)17(3-14-6)5-1-4(2-18)7(19)8(5)20/h3-5,7-8,18-20H,1-2H2,(H4,12,13,15,16)/t4-,5-,7+,8+/m1/s1
ZLJQBJBJBIATTP-KYNKHSRBSA-N
CSID:4436887, http://www.chemspider.com/Chemical-Structure.4436887.html (accessed 14:16, Apr 25, 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) = -2.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.77 (Adapted Stein & Brown method) Melting Pt (deg C): 248.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.99E-016 (Modified Grain method) Subcooled liquid VP: 5.32E-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): 5.663e+004 log Kow used: -2.18 (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 : 1.67E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.296E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.18 (KowWin est) Log Kaw used: -17.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.986 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6228 Biowin2 (Non-Linear Model) : 0.1928 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7898 (weeks ) Biowin4 (Primary Survey Model) : 3.6149 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1735 Biowin6 (MITI Non-Linear Model): 0.0087 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6471 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): 7.09E-012 Pa (5.32E-014 mm Hg) Log Koa (Koawin est ): 14.986 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.23E+005 Octanol/air (Koa) model: 238 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 = 222.6830 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.576 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: -2.18 (estimated) Volatilization from Water: Henry LC: 1.67E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.87E+015 hours (2.446E+014 days) Half-Life from Model Lake : 6.403E+016 hours (2.668E+015 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 0.00011 1.15 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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