Try beta.chemspider
- 3 of 3 defined stereocentres
8-(4'-Amino-4-biphenylyl)-9-(2-deoxy-alpha-D-erythro-pentofuranosyl)-9H-purin-6-amine
c1cc(ccc1c2ccc(cc2)N)c3nc4c(ncnc4n3[C@@H]5C[C@@H]([C@H](O5)CO)O)N
InChI=1S/C22H22N6O3/c23-15-7-5-13(6-8-15)12-1-3-14(4-2-12)21-27-19-20(24)25-11-26-22(19)28(21)18-9-16(30)17(10-29)31-18/h1-8,11,16-18,29-30H,9-10,23H2,(H2,24,25,26)/t16-,17+,18-/m0/s1
SUCGNISWBYMYDO-KSZLIROESA-N
CSID:114156, http://www.chemspider.com/Chemical-Structure.114156.html (accessed 21:32, Apr 24, 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) = 1.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 740.03 (Adapted Stein & Brown method) Melting Pt (deg C): 324.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.15E-022 (Modified Grain method) Subcooled liquid VP: 7.63E-019 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): 56.24 log Kow used: 1.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9256e+005 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 : 6.34E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.084E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.90 (KowWin est) Log Kaw used: -24.586 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.486 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0509 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3158 (weeks-months) Biowin4 (Primary Survey Model) : 3.2764 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3440 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5458 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): 1.02E-016 Pa (7.63E-019 mm Hg) Log Koa (Koawin est ): 26.486 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.95E+010 Octanol/air (Koa) model: 7.52E+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 = 311.8761 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.693 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 : 41.08 Log Koc: 1.614 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 = 0.112 (BCF = 1.294) log Kow used: 1.90 (estimated) Volatilization from Water: Henry LC: 6.34E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.889E+023 hours (7.871E+021 days) Half-Life from Model Lake : 2.061E+024 hours (8.587E+022 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.07 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 1.96e-007 0.823 1000 Water 24.9 900 1000 Soil 75 1.8e+003 1000 Sediment 0.0861 8.1e+003 0 Persistence Time: 1.37e+003 hr
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