Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
8-[(2E)-2-(3-Pyridinylmethylene)hydrazino]-9-(beta-L-ribofuranosyl)-9H-purin-6-amine
n2c1c(ncnc1n(c2N/N=C/c3cccnc3)[C@H]4O[C@H]([C@H](O)[C@@H]4O)CO)N
InChI=1S/C16H18N8O4/c17-13-10-14(20-7-19-13)24(15-12(27)11(26)9(6-25)28-15)16(22-10)23-21-5-8-2-1-3-18-4-8/h1-5,7,9,11-12,15,25-27H,6H2,(H,22,23)(H2,17,19,20)/b21-5+/t9-,11-,12-,15-/m0/s1
YAVGDTPEUHQIRH-SBFYAZMCSA-N
CSID:7857980, http://www.chemspider.com/Chemical-Structure.7857980.html (accessed 02:24, 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) = -1.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 677.01 (Adapted Stein & Brown method) Melting Pt (deg C): 295.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-020 (Modified Grain method) Subcooled liquid VP: 1.97E-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): 5.273e+004 log Kow used: -1.36 (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 Hydrazines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.861E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.36 (KowWin est) Log Kaw used: -27.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.983 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3041 Biowin2 (Non-Linear Model) : 0.0022 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4675 (weeks-months) Biowin4 (Primary Survey Model) : 3.5418 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0131 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0801 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): 2.63E-015 Pa (1.97E-017 mm Hg) Log Koa (Koawin est ): 25.983 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14E+009 Octanol/air (Koa) model: 2.36E+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 = 241.1817 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.532 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 : 41.69 Log Koc: 1.620 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: -1.36 (estimated) Volatilization from Water: Henry LC: 1.11E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.037E+026 hours (4.32E+024 days) Half-Life from Model Lake : 1.131E+027 hours (4.713E+025 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.54e-011 1.06 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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