Try beta.chemspider
- 4 of 4 defined stereocentres
(2R,3R,4S,5R)-2-[6-amino-2-[2-(p-tolyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
Cc1ccc(cc1)CCOc2nc(c3c(n2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N
InChI=1S/C19H23N5O5/c1-10-2-4-11(5-3-10)6-7-28-19-22-16(20)13-17(23-19)24(9-21-13)18-15(27)14(26)12(8-25)29-18/h2-5,9,12,14-15,18,25-27H,6-8H2,1H3,(H2,20,22,23)/t12-,14-,15-,18-/m1/s1
SRWUHMQKNPGXOP-SCFUHWHPSA-N
CSID:116169, http://www.chemspider.com/Chemical-Structure.116169.html (accessed 07:46, Apr 25, 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) = 2.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 668.34 (Adapted Stein & Brown method) Melting Pt (deg C): 291.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.33E-020 (Modified Grain method) Subcooled liquid VP: 3.94E-017 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): 29.93 log Kow used: 2.34 (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 : 7.10E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.641E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.34 (KowWin est) Log Kaw used: -21.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.877 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6928 Biowin2 (Non-Linear Model) : 0.2189 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4405 (weeks-months) Biowin4 (Primary Survey Model) : 3.4789 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2158 Biowin6 (MITI Non-Linear Model): 0.0071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1164 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): 5.25E-015 Pa (3.94E-017 mm Hg) Log Koa (Koawin est ): 23.877 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.71E+008 Octanol/air (Koa) model: 1.85E+011 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 = 254.9782 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.503 Hrs 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 : 15.04 Log Koc: 1.177 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 = 0.454 (BCF = 2.846) log Kow used: 2.34 (estimated) Volatilization from Water: Henry LC: 7.1E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.652E+020 hours (6.884E+018 days) Half-Life from Model Lake : 1.802E+021 hours (7.51E+019 days) Removal In Wastewater Treatment: Total removal: 2.71 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.62 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 2.96e-006 1.01 1000 Water 17.8 900 1000 Soil 82.1 1.8e+003 1000 Sediment 0.111 8.1e+003 0 Persistence Time: 1.58e+003 hr
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