Try beta.chemspider
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- 4 of 6 defined stereocentres
[(3S)-3-Amino-3-carboxypropyl]{[(2S,3R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl}ethylsulfonium
CC[S+](CC[C@@H](C(=O)O)N)C[C@@H]1[C@@H](C([C@@H](O1)n2cnc3c2ncnc3N)O)O
InChI=1S/C16H24N6O5S/c1-2-28(4-3-8(17)16(25)26)5-9-11(23)12(24)15(27-9)22-7-21-10-13(18)19-6-20-14(10)22/h6-9,11-12,15,23-24H,2-5,17H2,1H3,(H2-,18,19,20,25,26)/p+1/t8-,9+,11-,12?,15+,28?/m0/s1
UBQZUBPODLPCFG-WGPWQLTFSA-O
CSID:4447417, http://www.chemspider.com/Chemical-Structure.4447417.html (accessed 14:34, May 11, 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) = -1.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 723.83 (Adapted Stein & Brown method) Melting Pt (deg C): 339.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.15E-022 (Modified Grain method) Subcooled liquid VP: 2.7E-018 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): 34.57 log Kow used: -1.78 (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-acid Aromatic Amines-acid Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-031 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.128E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.78 (KowWin est) Log Kaw used: -29.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.515 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5131 Biowin2 (Non-Linear Model) : 0.0144 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8486 (weeks ) Biowin4 (Primary Survey Model) : 3.8194 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0732 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7561 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): 3.6E-016 Pa (2.7E-018 mm Hg) Log Koa (Koawin est ): 27.515 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.33E+009 Octanol/air (Koa) model: 8.04E+014 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 = 277.1787 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.784 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 : 10 Log Koc: 1.000 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: -1.78 (estimated) Volatilization from Water: Henry LC: 1.24E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.613E+027 hours (4.005E+026 days) Half-Life from Model Lake : 1.049E+029 hours (4.369E+027 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 2.84e-012 0.926 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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