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- 4 of 4 defined stereocentres
N-Cyclohexyl-9-(alpha-L-ribofuranosyl)-9H-purin-6-amine
c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@H]([C@@H](O3)CO)O)O)NC4CCCCC4
InChI=1S/C16H23N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h7-10,12-13,16,22-24H,1-6H2,(H,17,18,20)/t10-,12-,13-,16+/m0/s1
SZBULDQSDUXAPJ-RKOGSIPDSA-N
CSID:5036105, http://www.chemspider.com/Chemical-Structure.5036105.html (accessed 08:32, Jun 8, 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): 591.23 (Adapted Stein & Brown method) Melting Pt (deg C): 255.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.32E-017 (Modified Grain method) Subcooled liquid VP: 1.73E-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): 369.9 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: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.44E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.612E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.44 (KowWin est) Log Kaw used: -19.741 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.181 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4763 Biowin2 (Non-Linear Model) : 0.0192 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7633 (weeks ) Biowin4 (Primary Survey Model) : 3.6139 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2266 Biowin6 (MITI Non-Linear Model): 0.0092 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1316 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): 2.31E-012 Pa (1.73E-014 mm Hg) Log Koa (Koawin est ): 21.181 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3E+006 Octanol/air (Koa) model: 3.72E+008 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 = 272.7249 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.238 Min 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 = -0.243 (BCF = 0.5713) log Kow used: 1.44 (estimated) Volatilization from Water: Henry LC: 4.44E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.465E+018 hours (1.027E+017 days) Half-Life from Model Lake : 2.689E+019 hours (1.12E+018 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 8.39e-007 0.941 1000 Water 29.9 360 1000 Soil 70 720 1000 Sediment 0.0689 3.24e+003 0 Persistence Time: 646 hr
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