Try beta.chemspider
- 5 of 5 defined stereocentres
9-{(6S)-3,6-Anhydro-6-carboxy-6-[(R)-carboxy(hydroxy)methyl]-5-deoxy-beta-D-erythro-hex-4-enofuranosyl}-9H-purin-6-amine
O=C(O)[C@H](O)[C@]\4(O[C@@H]3C(/O[C@@H](n1c2ncnc(N)c2nc1)[C@@H]3O)=C/4)C(=O)O
InChI=1S/C14H13N5O8/c15-9-5-10(17-2-16-9)19(3-18-5)11-6(20)7-4(26-11)1-14(27-7,13(24)25)8(21)12(22)23/h1-3,6-8,11,20-21H,(H,22,23)(H,24,25)(H2,15,16,17)/t6-,7-,8+,11-,14+/m1/s1
IAPZXUKYTCQQFE-CVUHLFANSA-N
CSID:9254553, http://www.chemspider.com/Chemical-Structure.9254553.html (accessed 23:37, Apr 26, 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) = -1.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 689.45 (Adapted Stein & Brown method) Melting Pt (deg C): 301.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.2E-020 (Modified Grain method) Subcooled liquid VP: 3.88E-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): 3900 log Kow used: -1.04 (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-acid Vinyl/Allyl Ethers-acid Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.095E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.04 (KowWin est) Log Kaw used: -25.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.063 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0826 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0457 (weeks ) Biowin4 (Primary Survey Model) : 4.0493 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1905 Biowin6 (MITI Non-Linear Model): 0.0045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0367 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): 5.17E-015 Pa (3.88E-017 mm Hg) Log Koa (Koawin est ): 24.063 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.8E+008 Octanol/air (Koa) model: 2.84E+011 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 = 353.9660 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.757 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs 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: -1.04 (estimated) Volatilization from Water: Henry LC: 1.93E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.908E+023 hours (2.462E+022 days) Half-Life from Model Lake : 6.445E+024 hours (2.685E+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 2.38e-009 0.631 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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