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- 5 of 5 defined stereocentres
N-[9-(alpha-D-Ribofuranosyl)-9H-purin-6-yl]-L-aspartic acid
c1nc(c2c(n1)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N[C@@H](CC(=O)O)C(=O)O
InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6+,9+,10+,13-/m0/s1
VKGZCEJTCKHMRL-MDBUBQOGSA-N
CSID:144862, http://www.chemspider.com/Chemical-Structure.144862.html (accessed 11:03, Apr 29, 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) = -2.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 697.54 (Adapted Stein & Brown method) Melting Pt (deg C): 304.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.82E-021 (Modified Grain method) Subcooled liquid VP: 3.81E-018 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): 6.346e+004 log Kow used: -2.49 (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-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.58E-031 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.241E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.49 (KowWin est) Log Kaw used: -28.835 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.345 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6055 Biowin2 (Non-Linear Model) : 0.0418 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4176 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3361 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3757 Biowin6 (MITI Non-Linear Model): 0.0161 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9259 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): 5.08E-016 Pa (3.81E-018 mm Hg) Log Koa (Koawin est ): 26.345 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.91E+009 Octanol/air (Koa) model: 5.43E+013 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 = 256.9092 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.976 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 = 0.500 (BCF = 3.162) log Kow used: -2.49 (estimated) Volatilization from Water: Henry LC: 3.58E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.202E+027 hours (1.334E+026 days) Half-Life from Model Lake : 3.493E+028 hours (1.455E+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 6.87e-012 0.999 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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