Try beta.chemspider
- 5 of 5 defined stereocentres
5'-O-[(3-Methyl-L-valyl)sulfamoyl]adenosine
CC(C)(C)[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N
InChI=1S/C16H25N7O7S/c1-16(2,3)11(17)14(26)22-31(27,28)29-4-7-9(24)10(25)15(30-7)23-6-21-8-12(18)19-5-20-13(8)23/h5-7,9-11,15,24-25H,4,17H2,1-3H3,(H,22,26)(H2,18,19,20)/t7-,9-,10-,11-,15-/m1/s1
ZUUYOZYPJCVYHV-MSVPNNSQSA-N
CSID:17248260, http://www.chemspider.com/Chemical-Structure.17248260.html (accessed 22:16, Apr 23, 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) = -1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 766.17 (Adapted Stein & Brown method) Melting Pt (deg C): 336.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.83E-023 (Modified Grain method) Subcooled liquid VP: 9.85E-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): 2216 log Kow used: -1.81 (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 Aromatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-030 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.721E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.81 (KowWin est) Log Kaw used: -28.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.510 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2350 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1724 (months ) Biowin4 (Primary Survey Model) : 3.2154 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3217 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0020 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): 1.31E-017 Pa (9.85E-020 mm Hg) Log Koa (Koawin est ): 26.510 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.28E+011 Octanol/air (Koa) model: 7.94E+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 = 278.6527 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.637 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: -1.81 (estimated) Volatilization from Water: Henry LC: 1.17E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.073E+027 hours (4.469E+025 days) Half-Life from Model Lake : 1.17E+028 hours (4.876E+026 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 3.57e-010 0.921 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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