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- 4 of 4 defined stereocentres
5-[(Methylamino)methyl]uridine
CNCc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI=1S/C11H17N3O6/c1-12-2-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h3,6-8,10,12,15-17H,2,4H2,1H3,(H,13,18,19)/t6-,7-,8-,10-/m1/s1
ZXQHKBUIXRFZBV-FDDDBJFASA-N
CSID:10195596, http://www.chemspider.com/Chemical-Structure.10195596.html (accessed 09:28, May 4, 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) = -2.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.65 (Adapted Stein & Brown method) Melting Pt (deg C): 259.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.47E-017 (Modified Grain method) Subcooled liquid VP: 8.94E-015 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): 6.753e+004 log Kow used: -2.31 (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: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.99E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.383E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.31 (KowWin est) Log Kaw used: -20.389 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.079 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8934 Biowin2 (Non-Linear Model) : 0.4908 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0600 (weeks ) Biowin4 (Primary Survey Model) : 3.8552 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5309 Biowin6 (MITI Non-Linear Model): 0.0597 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2111 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): 1.19E-012 Pa (8.94E-015 mm Hg) Log Koa (Koawin est ): 18.079 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.52E+006 Octanol/air (Koa) model: 2.94E+005 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 = 160.4426 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.800 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: -2.31 (estimated) Volatilization from Water: Henry LC: 9.99E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.933E+018 hours (4.139E+017 days) Half-Life from Model Lake : 1.084E+020 hours (4.515E+018 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 4.15e-007 1.5 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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