Try beta.chemspider
- 2 of 2 defined stereocentres
4-Amino-1-[(2S,5R)-5-(hydroxymethyl)-2,5-dihydro-2-furanyl]-2(1H)-pyrimidinone
c1cn(c(=O)nc1N)[C@@H]2C=C[C@@H](O2)CO
InChI=1S/C9H11N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h1-4,6,8,13H,5H2,(H2,10,11,14)/t6-,8+/m1/s1
OOBICGOWICFMIX-SVRRBLITSA-N
CSID:413582, http://www.chemspider.com/Chemical-Structure.413582.html (accessed 17:18, May 23, 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) = -1.94 Log Kow (Exper. database match) = -1.55 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.29 (Adapted Stein & Brown method) Melting Pt (deg C): 142.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.15E-008 (Modified Grain method) Subcooled liquid VP: 7.97E-007 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): 4.048e+004 log Kow used: -1.55 (expkow database) 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: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.18E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.502E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.55 (exp database) Log Kaw used: -13.476 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.926 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4593 Biowin2 (Non-Linear Model) : 0.0933 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8882 (weeks ) Biowin4 (Primary Survey Model) : 3.6656 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3514 Biowin6 (MITI Non-Linear Model): 0.0885 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5224 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): 0.000106 Pa (7.97E-007 mm Hg) Log Koa (Koawin est ): 11.926 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0282 Octanol/air (Koa) model: 0.207 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.505 Mackay model : 0.693 Octanol/air (Koa) model: 0.943 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.7690 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.819 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.174999 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.363 Hrs Fraction sorbed to airborne particulates (phi): 0.599 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 19.82 Log Koc: 1.297 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: -1.55 (expkow database) Volatilization from Water: Henry LC: 8.18E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.035E+012 hours (4.314E+010 days) Half-Life from Model Lake : 1.129E+013 hours (4.706E+011 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 4.24e-008 0.744 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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