- 3 of 3 defined stereocentres
5-(Azidomethyl)-2'-deoxyuridine
c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)CN=[N+]=[N-]
InChI=1S/C10H13N5O5/c11-14-12-2-5-3-15(10(19)13-9(5)18)8-1-6(17)7(4-16)20-8/h3,6-8,16-17H,1-2,4H2,(H,13,18,19)/t6-,7+,8+/m0/s1
JKSAKMHLWMCADM-XLPZGREQSA-N
CSID:163604, http://www.chemspider.com/Chemical-Structure.163604.html (accessed 07:03, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -7.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 744.15 (Adapted Stein & Brown method) Melting Pt (deg C): 326.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-022 (Modified Grain method) Subcooled liquid VP: 5.53E-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: -7.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.2789e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.079E-029 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -7.04 (KowWin est) Log Kaw used: -24.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.245 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5823 Biowin2 (Non-Linear Model) : 0.0978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8823 (weeks ) Biowin4 (Primary Survey Model) : 3.6868 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3431 Biowin6 (MITI Non-Linear Model): 0.0579 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3835 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): 7.37E-017 Pa (5.53E-019 mm Hg) Log Koa (Koawin est ): 17.245 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.07E+010 Octanol/air (Koa) model: 4.32E+004 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 = 82.6155 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.554 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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: -7.04 (estimated) Volatilization from Water: Henry LC: 1.27E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.772E+022 hours (3.239E+021 days) Half-Life from Model Lake : 8.479E+023 hours (3.533E+022 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 1.3e-006 2.75 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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