- 3 of 3 defined stereocentres
3-(2-Deoxy-beta-D-erythro-pentofuranosyl)-6-(4-propylphenyl)furo[2,3-d]pyrimidin-2(3H)-one
CCCc1ccc(cc1)c2cc3cn(c(=O)nc3o2)[C@H]4C[C@@H]([C@H](O4)CO)O
InChI=1S/C20H22N2O5/c1-2-3-12-4-6-13(7-5-12)16-8-14-10-22(20(25)21-19(14)27-16)18-9-15(24)17(11-23)26-18/h4-8,10,15,17-18,23-24H,2-3,9,11H2,1H3/t15-,17+,18+/m0/s1
UUIHVPRXEAWBPR-CGTJXYLNSA-N
CSID:431894, http://www.chemspider.com/Chemical-Structure.431894.html (accessed 13:05, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.11 (Adapted Stein & Brown method) Melting Pt (deg C): 233.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-014 (Modified Grain method) Subcooled liquid VP: 2.34E-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): 76.89 log Kow used: 2.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32295 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.494E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.09 (KowWin est) Log Kaw used: -14.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.329 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5960 Biowin2 (Non-Linear Model) : 0.0538 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6170 (weeks-months) Biowin4 (Primary Survey Model) : 3.4940 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0798 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1646 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): 3.12E-010 Pa (2.34E-012 mm Hg) Log Koa (Koawin est ): 16.329 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.62E+003 Octanol/air (Koa) model: 5.24E+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 = 272.2525 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.287 Min Ozone Reaction: OVERALL Ozone Rate Constant = 48.600002 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 33.956 Min 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 : 58.18 Log Koc: 1.765 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 = 0.257 (BCF = 1.807) log Kow used: 2.09 (estimated) Volatilization from Water: Henry LC: 1.41E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.992E+012 hours (3.33E+011 days) Half-Life from Model Lake : 8.718E+013 hours (3.633E+012 days) Removal In Wastewater Treatment: Total removal: 2.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.24 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 0.00074 0.354 1000 Water 21.7 900 1000 Soil 78.2 1.8e+003 1000 Sediment 0.0937 8.1e+003 0 Persistence Time: 1.43e+003 hr
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