Try beta.chemspider
- 3 of 3 defined stereocentres
2'-Deoxy-8-(2-pyrenylamino)adenosine
c1cc2ccc3cc(cc4c3c2c(c1)cc4)Nc5nc6c(ncnc6n5[C@H]7C[C@@H]([C@H](O7)CO)O)N
InChI=1S/C26H22N6O3/c27-24-23-25(29-12-28-24)32(20-10-18(34)19(11-33)35-20)26(31-23)30-17-8-15-6-4-13-2-1-3-14-5-7-16(9-17)22(15)21(13)14/h1-9,12,18-20,33-34H,10-11H2,(H,30,31)(H2,27,28,29)/t18-,19+,20+/m0/s1
RRAWMVYBOLJSQT-XUVXKRRUSA-N
CSID:19981239, http://www.chemspider.com/Chemical-Structure.19981239.html (accessed 19:09, May 21, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 792.19 (Adapted Stein & Brown method) Melting Pt (deg C): 349.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.54E-024 (Modified Grain method) Subcooled liquid VP: 1.27E-020 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): 0.0295 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3943.1 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 : 9.14E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.285E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -25.428 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 29.518 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6292 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4103 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5048 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4787 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6412 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): 1.69E-018 Pa (1.27E-020 mm Hg) Log Koa (Koawin est ): 29.518 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77E+012 Octanol/air (Koa) model: 8.09E+016 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 = 232.5537 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.552 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 : 3046 Log Koc: 3.484 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 = 1.796 (BCF = 62.47) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 9.14E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.384E+024 hours (5.765E+022 days) Half-Life from Model Lake : 1.509E+025 hours (6.289E+023 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 3.36e-007 1.1 1000 Water 3.96 4.32e+003 1000 Soil 93.9 8.64e+003 1000 Sediment 2.15 3.89e+004 0 Persistence Time: 8.19e+003 hr
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