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- 4 of 4 defined stereocentres
5-Ethylcytidine
O=C1/N=C(/N)\C(=C/N1[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)CO)CC
InChI=1S/C11H17N3O5/c1-2-5-3-14(11(18)13-9(5)12)10-8(17)7(16)6(4-15)19-10/h3,6-8,10,15-17H,2,4H2,1H3,(H2,12,13,18)/t6-,7-,8-,10-/m1/s1
UEHXEKJKNOHULW-FDDDBJFASA-N
CSID:8282743, http://www.chemspider.com/Chemical-Structure.8282743.html (accessed 15:43, May 11, 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) = -1.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.66 (Adapted Stein & Brown method) Melting Pt (deg C): 199.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.38E-012 (Modified Grain method) Subcooled liquid VP: 1.64E-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): 1.431e+004 log Kow used: -1.42 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.26E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.937E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.42 (KowWin est) Log Kaw used: -16.875 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.455 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7472 Biowin2 (Non-Linear Model) : 0.2851 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0709 (weeks ) Biowin4 (Primary Survey Model) : 3.8350 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5452 Biowin6 (MITI Non-Linear Model): 0.1180 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0338 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): 2.19E-008 Pa (1.64E-010 mm Hg) Log Koa (Koawin est ): 15.455 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 137 Octanol/air (Koa) model: 700 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 = 142.4839 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.901 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: -1.42 (estimated) Volatilization from Water: Henry LC: 3.26E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.958E+015 hours (1.233E+014 days) Half-Life from Model Lake : 3.227E+016 hours (1.345E+015 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 5.48e-008 1.68 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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