Try beta.chemspider
- 4 of 4 defined stereocentres
2-Amino-8-(4-phenyl-1-piperazinyl)-9-(beta-L-ribofuranosyl)-3,9-dihydro-6H-purin-6-one
c1ccc(cc1)N2CCN(CC2)c3nc4c(n3[C@@H]5[C@H]([C@H]([C@@H](O5)CO)O)O)[nH]c(nc4=O)N
InChI=1S/C20H25N7O5/c21-19-23-16-13(17(31)24-19)22-20(27(16)18-15(30)14(29)12(10-28)32-18)26-8-6-25(7-9-26)11-4-2-1-3-5-11/h1-5,12,14-15,18,28-30H,6-10H2,(H3,21,23,24,31)/t12-,14-,15-,18-/m0/s1
CSFYCSQWJANDMU-OWCBBSPXSA-N
CSID:1388672, http://www.chemspider.com/Chemical-Structure.1388672.html (accessed 02:54, May 6, 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) = 0.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 810.30 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.81E-026 (Modified Grain method) Subcooled liquid VP: 4E-022 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): 1539 log Kow used: 0.03 (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: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.50E-031 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.961E-029 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.03 (KowWin est) Log Kaw used: -28.735 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.765 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1491 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0679 (months ) Biowin4 (Primary Survey Model) : 2.9070 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2305 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0056 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): 5.33E-020 Pa (4E-022 mm Hg) Log Koa (Koawin est ): 28.765 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.62E+013 Octanol/air (Koa) model: 1.43E+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 = 284.6547 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.054 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 : 115 Log Koc: 2.061 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: 0.03 (estimated) Volatilization from Water: Henry LC: 4.5E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.74E+027 hours (1.142E+026 days) Half-Life from Model Lake : 2.989E+028 hours (1.245E+027 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 3.66e-008 0.902 1000 Water 48.7 1.44e+003 1000 Soil 51.2 2.88e+003 1000 Sediment 0.0957 1.3e+004 0 Persistence Time: 1.18e+003 hr
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