Try beta.chemspider
- 2 of 4 defined stereocentres
2,6-Dioxo-3-(2,3,5-tri-O-acetyl-beta-D-glycero-pentofuranosyl)-1,2,3,6-tetrahydro-4-pyrimidinecarbothioamide
CC(=O)OC[C@@H]1C(C([C@@H](O1)n2c(cc(=O)[nH]c2=O)C(=S)N)OC(=O)C)OC(=O)C
InChI=1S/C16H19N3O9S/c1-6(20)25-5-10-12(26-7(2)21)13(27-8(3)22)15(28-10)19-9(14(17)29)4-11(23)18-16(19)24/h4,10,12-13,15H,5H2,1-3H3,(H2,17,29)(H,18,23,24)/t10-,12?,13?,15-/m1/s1
GIBAOIVUUSWPRH-DPBOGPHSSA-N
CSID:2276397, http://www.chemspider.com/Chemical-Structure.2276397.html (accessed 21:55, May 15, 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) = -1.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 644.91 (Adapted Stein & Brown method) Melting Pt (deg C): 280.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.36E-015 (Modified Grain method) Subcooled liquid VP: 4.88E-012 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): 4029 log Kow used: -1.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29628 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.05E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.032E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.89 (KowWin est) Log Kaw used: -21.483 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.593 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9284 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6080 (weeks-months) Biowin4 (Primary Survey Model) : 4.1108 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7006 Biowin6 (MITI Non-Linear Model): 0.1474 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3981 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): 6.51E-010 Pa (4.88E-012 mm Hg) Log Koa (Koawin est ): 19.593 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.61E+003 Octanol/air (Koa) model: 9.62E+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 = 98.8773 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.298 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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]: Total Kb for pH > 8 at 25 deg C : 4.449E-001 L/mol-sec Kb Half-Life at pH 8: 18.033 days Kb Half-Life at pH 7: 180.328 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.89 (estimated) Volatilization from Water: Henry LC: 8.05E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.507E+020 hours (6.28E+018 days) Half-Life from Model Lake : 1.644E+021 hours (6.851E+019 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 4.12e-011 2.55 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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