Try beta.chemspider
- 2 of 3 defined stereocentres
2-{[{[(2R,4R)-4-(6-Amino-9H-purin-9-yl)tetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]amino}propanoic acid
O=C(O)C(NP(=O)(O)OC[C@@H]3OC[C@H](n2cnc1c(ncnc12)N)C3)C
InChI=1S/C13H19N6O6P/c1-7(13(20)21)18-26(22,23)25-4-9-2-8(3-24-9)19-6-17-10-11(14)15-5-16-12(10)19/h5-9H,2-4H2,1H3,(H,20,21)(H2,14,15,16)(H2,18,22,23)/t7?,8-,9-/m1/s1
FNTZKAGXDSMGKW-CFCGPWAMSA-N
CSID:9969192, http://www.chemspider.com/Chemical-Structure.9969192.html (accessed 22:06, Jun 3, 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) = -1.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-010 (Modified Grain method) Subcooled liquid VP: 7.58E-010 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): 2.173e+004 log Kow used: -1.97 (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: Aromatic Amines-acid Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.60E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.164E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.97 (KowWin est) Log Kaw used: -26.569 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.599 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0552 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5665 (weeks-months) Biowin4 (Primary Survey Model) : 3.5578 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3322 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0836 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): 1.01E-007 Pa (7.58E-010 mm Hg) Log Koa (Koawin est ): 24.599 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29.7 Octanol/air (Koa) model: 9.75E+011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 287.6024 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.777 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (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: -1.97 (estimated) Volatilization from Water: Henry LC: 6.6E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.744E+025 hours (7.265E+023 days) Half-Life from Model Lake : 1.902E+026 hours (7.925E+024 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 1.06e-018 0.893 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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