Try beta.chemspider
- 4 of 4 defined stereocentres
(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-N-[2-(dimethylamino)ethyl]-3,4-dihydroxytetrahydro-2-furancarboxamide
CN(C)CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
InChI=1S/C14H21N7O4/c1-20(2)4-3-16-13(24)10-8(22)9(23)14(25-10)21-6-19-7-11(15)17-5-18-12(7)21/h5-6,8-10,14,22-23H,3-4H2,1-2H3,(H,16,24)(H2,15,17,18)/t8-,9+,10-,14+/m0/s1
WEUJLXAEIWOAFC-AEISUSGSSA-N
CSID:186835, http://www.chemspider.com/Chemical-Structure.186835.html (accessed 14:57, May 9, 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) = -1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.81 (Adapted Stein & Brown method) Melting Pt (deg C): 281.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-018 (Modified Grain method) Subcooled liquid VP: 9.49E-016 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): 1.056e+004 log Kow used: -1.81 (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: Aliphatic Amines Aromatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.56E-030 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.042E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.81 (KowWin est) Log Kaw used: -27.837 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.027 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3215 Biowin2 (Non-Linear Model) : 0.0098 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2900 (weeks-months) Biowin4 (Primary Survey Model) : 3.3990 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0405 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2164 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): 1.27E-013 Pa (9.49E-016 mm Hg) Log Koa (Koawin est ): 26.027 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.37E+007 Octanol/air (Koa) model: 2.61E+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 = 333.4266 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.097 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: -1.81 (estimated) Volatilization from Water: Henry LC: 3.56E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.083E+026 hours (1.285E+025 days) Half-Life from Model Lake : 3.363E+027 hours (1.401E+026 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 9.43e-014 0.77 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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