Try beta.chemspider
- 3 of 3 defined stereocentres
1-(3-Azido-2,3-dideoxy-beta-D-erythro-pentofuranosyl)-4-(1,3-diethoxy-1,3-dioxo-2-propanylidene)-5-methyl-3,4-dihydro-2(1H)-pyrimidinone
CCOC(=O)C(=C1C(=CN(C(=O)N1)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-])C)C(=O)OCC
InChI=1S/C17H23N5O7/c1-4-27-15(24)13(16(25)28-5-2)14-9(3)7-22(17(26)19-14)12-6-10(20-21-18)11(8-23)29-12/h7,10-12,23H,4-6,8H2,1-3H3,(H,19,26)/t10-,11+,12+/m0/s1
IBMLLTBVSGWVAN-QJPTWQEYSA-N
CSID:4587070, http://www.chemspider.com/Chemical-Structure.4587070.html (accessed 17:54, 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) = -6.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 714.38 (Adapted Stein & Brown method) Melting Pt (deg C): 312.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-020 (Modified Grain method) Subcooled liquid VP: 3.21E-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): 1e+006 log Kow used: -6.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4891e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.28E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.021E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -6.19 (KowWin est) Log Kaw used: -26.757 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.567 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7119 Biowin2 (Non-Linear Model) : 0.9538 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7239 (weeks-months) Biowin4 (Primary Survey Model) : 3.8332 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5447 Biowin6 (MITI Non-Linear Model): 0.1136 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3817 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): 4.28E-015 Pa (3.21E-017 mm Hg) Log Koa (Koawin est ): 20.567 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.01E+008 Octanol/air (Koa) model: 9.06E+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 = 74.6243 E-12 cm3/molecule-sec Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.720 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 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]: Total Kb for pH > 8 at 25 deg C : 3.909E-003 L/mol-sec Kb Half-Life at pH 8: 5.619 years Kb Half-Life at pH 7: 56.190 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -6.19 (estimated) Volatilization from Water: Henry LC: 4.28E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.771E+025 hours (1.155E+024 days) Half-Life from Model Lake : 3.023E+026 hours (1.26E+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 4.08e-011 2.07 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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