Try beta.chemspider
- 4 of 4 defined stereocentres
5-Azido-1-(beta-D-ribofuranosyl)-1H-imidazole-4-carboxamide
[N-]=[N+]=N\c1c(ncn1[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)CO)C(=O)N
InChI=1S/C9H12N6O5/c10-7(19)4-8(13-14-11)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H2,10,19)/t3-,5-,6-,9-/m1/s1
DMKBCVVRUMEOOP-UUOKFMHZSA-N
CSID:8215070, http://www.chemspider.com/Chemical-Structure.8215070.html (accessed 16:43, May 21, 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) = -7.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 738.57 (Adapted Stein & Brown method) Melting Pt (deg C): 324.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.87E-023 (Modified Grain method) Subcooled liquid VP: 1.4E-019 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): 1e+006 log Kow used: -7.55 (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: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.82E-030 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.203E-029 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -7.55 (KowWin est) Log Kaw used: -27.443 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.893 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9507 Biowin2 (Non-Linear Model) : 0.8283 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9859 (weeks ) Biowin4 (Primary Survey Model) : 4.0202 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5732 Biowin6 (MITI Non-Linear Model): 0.1637 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0599 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.87E-017 Pa (1.4E-019 mm Hg) Log Koa (Koawin est ): 19.893 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.61E+011 Octanol/air (Koa) model: 1.92E+007 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 = 53.3686 E-12 cm3/molecule-sec Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.405 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 : 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: -7.55 (estimated) Volatilization from Water: Henry LC: 8.82E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.121E+026 hours (4.671E+024 days) Half-Life from Model Lake : 1.223E+027 hours (5.096E+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 3.51e-009 4.81 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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