- 6 of 6 defined stereocentres
5-Bromo-6-ethoxy-2',3'-O-isopropylidene-5,6-dihydrouridine
CCO[C@@H]1[C@H](C(=O)NC(=O)N1[C@H]2[C@H]3[C@@H]([C@H](O2)CO)OC(O3)(C)C)Br
InChI=1S/C14H21BrN2O7/c1-4-21-11-7(15)10(19)16-13(20)17(11)12-9-8(6(5-18)22-12)23-14(2,3)24-9/h6-9,11-12,18H,4-5H2,1-3H3,(H,16,19,20)/t6-,7+,8-,9-,11-,12-/m1/s1
PZYPMQOBWKFYHF-PWWDDMIZSA-N
CSID:115386, http://www.chemspider.com/Chemical-Structure.115386.html (accessed 13:48, Apr 19, 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) = 1.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.10 (Adapted Stein & Brown method) Melting Pt (deg C): 259.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.67E-016 (Modified Grain method) Subcooled liquid VP: 1.36E-013 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): 311.2 log Kow used: 1.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10428 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.65E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.350E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.10 (KowWin est) Log Kaw used: -18.826 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.926 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9081 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2369 (months ) Biowin4 (Primary Survey Model) : 3.2297 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0008 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0147 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): 1.81E-011 Pa (1.36E-013 mm Hg) Log Koa (Koawin est ): 19.926 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E+005 Octanol/air (Koa) model: 2.07E+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 = 222.7536 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.576 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 = 0.144 (BCF = 1.392) log Kow used: 1.10 (estimated) Volatilization from Water: Henry LC: 3.65E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.245E+017 hours (1.352E+016 days) Half-Life from Model Lake : 3.54E+018 hours (1.475E+017 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 4.42e-007 1.15 1000 Water 41.9 1.44e+003 1000 Soil 58 2.88e+003 1000 Sediment 0.0918 1.3e+004 0 Persistence Time: 1.32e+003 hr
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