- 3 of 3 defined stereocentres
1-(2-Deoxy-α-L-erythro-pentofuranosyl)-2,4(1H,3H)-pyrimidinedione
O=C/1NC(=O)N(\C=C\1)[C@@H]2O[C@H]([C@H](O)C2)CO CopyCopied
InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8-/m1/s1 CopyCopied
MXHRCPNRJAMMIM-GKROBHDKSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
1-(2-Deoxy-α-L-erythro-pentofuranosyl)uracil
2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-α-L-erythro-pentofuranosyl)-
189282-17-5 [RN]
213-455-7 [EINECS]
2'-Deoxyuridine [ACD/IUPAC Name]
951-78-0 [RN]
Erythro-Furan-U
AIDS003497 [DBID]
AIDS-003497 [DBID]
ZINC02556389 [DBID]
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.19 Log Kow (Exper. database match) = -1.51 Exper. Ref: Balzarini,J et al. (1989) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.40 (Adapted Stein & Brown method) Melting Pt (deg C): 221.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.53E-013 (Modified Grain method) MP (exp database): 163 deg C Subcooled liquid VP: 1.45E-011 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): 2.968e+004 log Kow used: -1.51 (expkow database) 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: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.72E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.595E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.51 (exp database) Log Kaw used: -15.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.991 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6090 Biowin2 (Non-Linear Model) : 0.1938 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0061 (weeks ) Biowin4 (Primary Survey Model) : 3.7677 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4758 Biowin6 (MITI Non-Linear Model): 0.1387 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7216 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): 1.93E-009 Pa (1.45E-011 mm Hg) Log Koa (Koawin est ): 13.991 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E+003 Octanol/air (Koa) model: 24 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.2005 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.828 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: -1.51 (expkow database) Volatilization from Water: Henry LC: 7.72E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.146E+014 hours (4.774E+012 days) Half-Life from Model Lake : 1.25E+015 hours (5.208E+013 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 3.36e-006 3.57 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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