- 2 of 2 defined stereocentres
1-[(2R,4R)-2-(Hydroxymethyl)-1,3-dioxolan-4-yl]-5-methyl-2,4(1H,3H)-pyrimidinedione
O=C/1NC(=O)N(\C=C\1C)[C@@H]2O[C@@H](OC2)CO CopyCopied
InChI=1S/C9H12N2O5/c1-5-2-11(9(14)10-8(5)13)6-4-15-7(3-12)16-6/h2,6-7,12H,3-4H2,1H3,(H,10,13,14)/t6-,7-/m1/s1 CopyCopied
BCAWWPAPHSAUQZ-RNFRBKRXSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
1-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-5-methylpyrimidine-2,4(1H,3H)-dione
2,4(1H,3H)-Pyrimidinedione, 1-((2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl)-5-methyl-
2,4(1H,3H)-pyrimidinedione, 1-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-5-methyl-
(-)-1-[(2R,4R)-2-Hydroxymethyl)-1,3-dioxan-4-yl]thymine
(-)-D-β-Dioxolane T
(-)-D-β-Dioxolane-thymine
(±)-1-((2β,4β)-2-(Hydroxymethyl)-4-dioxolanyl) thymine
(±)-1-[(2β,4β)-2-(Hydroxymethyl)-4-dioxolanyl] thymine
(±)-Dioxolane-T
(±)-DOT
1-(2-Hydroxymethyl-[1,3]dioxolan-4-yl)-5-methyl-1H-pyrimidine-2,4-dione
1-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
127658-07-5 [RN]
136982-89-3 [RN]
Dioxolane T
Dioxolane-THYMINE
DOT
AIDS000502 [DBID]
AIDS-000502 [DBID]
AIDS004279 [DBID]
AIDS-004279 [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) = 0.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.80 (Adapted Stein & Brown method) Melting Pt (deg C): 211.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-012 (Modified Grain method) Subcooled liquid VP: 2.34E-010 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): 1436 log Kow used: 0.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6671e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.75E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.144E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.03 (KowWin est) Log Kaw used: -14.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.476 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1029 Biowin2 (Non-Linear Model) : 0.0025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8375 (weeks ) Biowin4 (Primary Survey Model) : 3.6285 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2979 Biowin6 (MITI Non-Linear Model): 0.0564 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2861 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): 3.12E-008 Pa (2.34E-010 mm Hg) Log Koa (Koawin est ): 14.476 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 96.2 Octanol/air (Koa) model: 73.5 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 = 72.8148 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.763 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: 0.03 (estimated) Volatilization from Water: Henry LC: 8.75E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.011E+013 hours (4.212E+011 days) Half-Life from Model Lake : 1.103E+014 hours (4.595E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.08e-005 3.08 1000 Water 38.4 360 1000 Soil 61.5 720 1000 Sediment 0.071 3.24e+003 0 Persistence Time: 583 hr
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