Try beta.chemspider
- 4 of 6 defined stereocentres
1-(6-Amino-9H-purin-9-yl)-3-({(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-yl}oxy)-2-propanol
O4C(O[C@H]5O[C@H](C1OC(OC1)(C)C)[C@H](OCC(O)Cn2c3ncnc(N)c3nc2)[C@@H]45)(C)C
InChI=1S/C20H29N5O7/c1-19(2)28-7-11(30-19)13-14(15-18(29-13)32-20(3,4)31-15)27-6-10(26)5-25-9-24-12-16(21)22-8-23-17(12)25/h8-11,13-15,18,26H,5-7H2,1-4H3,(H2,21,22,23)/t10?,11?,13-,14+,15-,18-/m1/s1
NDRLWLVTCXXFCI-LHSKHXCSSA-N
CSID:8541998, http://www.chemspider.com/Chemical-Structure.8541998.html (accessed 00:53, 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) = -0.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.69 (Adapted Stein & Brown method) Melting Pt (deg C): 270.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.82E-017 (Modified Grain method) Subcooled liquid VP: 2.43E-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): 300 log Kow used: -0.73 (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 Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.35E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.544E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.73 (KowWin est) Log Kaw used: -26.522 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.792 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.9944 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7502 (months ) Biowin4 (Primary Survey Model) : 2.8521 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3353 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0667 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): 3.24E-012 Pa (2.43E-014 mm Hg) Log Koa (Koawin est ): 25.792 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.26E+005 Octanol/air (Koa) model: 1.52E+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 = 270.2438 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.497 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: -0.73 (estimated) Volatilization from Water: Henry LC: 7.35E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.693E+025 hours (7.052E+023 days) Half-Life from Model Lake : 1.846E+026 hours (7.693E+024 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 5.91e-014 0.95 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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