- 3 of 5 defined stereocentres
6-Hydroxy-5,6-dihydrothymidine
CC1C(N(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O)O
InChI=1S/C10H16N2O6/c1-4-8(15)11-10(17)12(9(4)16)7-2-5(14)6(3-13)18-7/h4-7,9,13-14,16H,2-3H2,1H3,(H,11,15,17)/t4?,5-,6+,7+,9?/m0/s1
YJLDZGKIGNIAQO-OPEMUYIGSA-N
CSID:21376964, http://www.chemspider.com/Chemical-Structure.21376964.html (accessed 03:20, Apr 20, 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) = -2.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.46 (Adapted Stein & Brown method) Melting Pt (deg C): 241.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.28E-016 (Modified Grain method) Subcooled liquid VP: 1.61E-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): 6.258e+004 log Kow used: -2.10 (estimated) 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 : 9.01E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.984E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.10 (KowWin est) Log Kaw used: -15.434 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.334 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7525 Biowin2 (Non-Linear Model) : 0.3180 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0953 (weeks ) Biowin4 (Primary Survey Model) : 3.8509 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5546 Biowin6 (MITI Non-Linear Model): 0.1147 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0008 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.15E-011 Pa (1.61E-013 mm Hg) Log Koa (Koawin est ): 13.334 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.4E+005 Octanol/air (Koa) model: 5.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 174.4646 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.736 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 = 0.500 (BCF = 3.162) log Kow used: -2.10 (estimated) Volatilization from Water: Henry LC: 9.01E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.048E+014 hours (4.368E+012 days) Half-Life from Model Lake : 1.144E+015 hours (4.765E+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 0.00187 1.47 1000 Water 39.1 360 1000 Soil 60.8 720 1000 Sediment 0.0715 3.24e+003 0 Persistence Time: 575 hr
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