2-Amino-5-({[3-(6-amino-9H-purin-9-yl)-4,5-dihydroxy-1-cyclopenten-1-yl]methyl}sulfonio)pentanoate
c1nc(c2c(n1)n(cn2)C3C=C(C(C3O)O)C[SH+]CCCC(C(=O)[O-])N)N
InChI=1S/C16H22N6O4S/c17-9(16(25)26)2-1-3-27-5-8-4-10(13(24)12(8)23)22-7-21-11-14(18)19-6-20-15(11)22/h4,6-7,9-10,12-13,23-24H,1-3,5,17H2,(H,25,26)(H2,18,19,20)
HZQGNPXDXPJJIS-UHFFFAOYSA-N
CSID:128985, http://www.chemspider.com/Chemical-Structure.128985.html (accessed 12:32, Apr 18, 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) = -2.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 714.06 (Adapted Stein & Brown method) Melting Pt (deg C): 338.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-021 (Modified Grain method) Subcooled liquid VP: 5.77E-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): 186 log Kow used: -2.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.9268e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Aromatic Amines-acid Vinyl/Allyl Alcohols-acid Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.437E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.49 (KowWin est) Log Kaw used: -25.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.740 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8700 Biowin2 (Non-Linear Model) : 0.3750 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9015 (weeks ) Biowin4 (Primary Survey Model) : 3.8580 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1246 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9799 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): 7.69E-016 Pa (5.77E-018 mm Hg) Log Koa (Koawin est ): 22.740 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.9E+009 Octanol/air (Koa) model: 1.35E+010 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 = 359.5626 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.418 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! 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: -2.49 (estimated) Volatilization from Water: Henry LC: 1.44E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.075E+023 hours (3.365E+022 days) Half-Life from Model Lake : 8.809E+024 hours (3.67E+023 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 1.53e-008 0.337 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight