Try beta.chemspider
- 4 of 4 defined stereocentres
4-Amino-6-methyl-1-(beta-D-ribofuranosyl)-1,3,5-triazin-2(1H)-one
O=C1/N=C(\N=C(/N1[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)CO)C)N
InChI=1S/C9H14N4O5/c1-3-11-8(10)12-9(17)13(3)7-6(16)5(15)4(2-14)18-7/h4-7,14-16H,2H2,1H3,(H2,10,12,17)/t4-,5-,6-,7-/m1/s1
PHHKGVIFQLKTNV-DBRKOABJSA-N
CSID:8786563, http://www.chemspider.com/Chemical-Structure.8786563.html (accessed 10:35, 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) = -2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.48 (Adapted Stein & Brown method) Melting Pt (deg C): 197.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.43E-012 (Modified Grain method) Subcooled liquid VP: 2.24E-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): 2.007e+005 log Kow used: -2.68 (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 : 4.99E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.807E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.68 (KowWin est) Log Kaw used: -18.690 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.010 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7534 Biowin2 (Non-Linear Model) : 0.3243 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0997 (weeks ) Biowin4 (Primary Survey Model) : 3.8538 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5284 Biowin6 (MITI Non-Linear Model): 0.1098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0813 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): 2.99E-008 Pa (2.24E-010 mm Hg) Log Koa (Koawin est ): 16.010 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 100 Octanol/air (Koa) model: 2.51E+003 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 = 89.4099 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.436 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: -2.68 (estimated) Volatilization from Water: Henry LC: 4.99E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.885E+017 hours (7.856E+015 days) Half-Life from Model Lake : 2.057E+018 hours (8.57E+016 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 6.09e-010 2.87 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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