Try beta.chemspider
- 3 of 3 defined stereocentres
3'-Azido-2',3',5'-trideoxy-5'-isocyanouridine
[C-]#[N+]C[C@@H]1[C@H](C[C@@H](O1)n2ccc(=O)[nH]c2=O)N=[N+]=[N-]
InChI=1S/C10H10N6O3/c1-12-5-7-6(14-15-11)4-9(19-7)16-3-2-8(17)13-10(16)18/h2-3,6-7,9H,4-5H2,(H,13,17,18)/t6-,7+,9+/m0/s1
IGAWFONCMKMKOH-LKEWCRSYSA-N
CSID:398365, http://www.chemspider.com/Chemical-Structure.398365.html (accessed 04:49, Apr 30, 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) = -6.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 651.46 (Adapted Stein & Brown method) Melting Pt (deg C): 283.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.52E-015 (Modified Grain method) Subcooled liquid VP: 3.27E-012 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: -6.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1056.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.566E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -6.09 (KowWin est) Log Kaw used: -18.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.797 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3295 Biowin2 (Non-Linear Model) : 0.0271 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5339 (weeks-months) Biowin4 (Primary Survey Model) : 3.3897 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0401 Biowin6 (MITI Non-Linear Model): 0.0100 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0960 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): 4.36E-010 Pa (3.27E-012 mm Hg) Log Koa (Koawin est ): 12.797 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.88E+003 Octanol/air (Koa) model: 1.54 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.3524 E-12 cm3/molecule-sec Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.058 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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: -6.09 (estimated) Volatilization from Water: Henry LC: 3.17E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.997E+017 hours (1.249E+016 days) Half-Life from Model Lake : 3.269E+018 hours (1.362E+017 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 2.47e-008 4.01 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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