Try beta.chemspider
- 4 of 4 defined stereocentres
1-Allyl-2,3-dihydroxanthosine
C=CCn1c(=O)c2c([nH]c1=O)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI=1S/C13H16N4O6/c1-2-3-16-11(21)7-10(15-13(16)22)17(5-14-7)12-9(20)8(19)6(4-18)23-12/h2,5-6,8-9,12,18-20H,1,3-4H2,(H,15,22)/t6-,8-,9-,12-/m1/s1
NNMYXNSKGHQLRZ-WOUKDFQISA-N
CSID:20144027, http://www.chemspider.com/Chemical-Structure.20144027.html (accessed 04:01, May 8, 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) = -0.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 652.26 (Adapted Stein & Brown method) Melting Pt (deg C): 283.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-019 (Modified Grain method) Subcooled liquid VP: 1.42E-016 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): 1875 log Kow used: -0.75 (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 Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.392E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.75 (KowWin est) Log Kaw used: -20.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.408 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7220 Biowin2 (Non-Linear Model) : 0.1581 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9538 (weeks ) Biowin4 (Primary Survey Model) : 3.7585 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4076 Biowin6 (MITI Non-Linear Model): 0.0328 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8709 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): 1.89E-014 Pa (1.42E-016 mm Hg) Log Koa (Koawin est ): 19.408 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.58E+008 Octanol/air (Koa) model: 6.28E+006 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 = 123.2586 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.041 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 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: -0.75 (estimated) Volatilization from Water: Henry LC: 1.7E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.202E+018 hours (2.584E+017 days) Half-Life from Model Lake : 6.766E+019 hours (2.819E+018 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 5.15e-005 1.91 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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