Try beta.chemspider
- 3 of 3 defined stereocentres
2-Amino-7-(2-deoxy-beta-D-erythro-pentofuranosyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
c1cn(c2c1c(=O)nc([nH]2)N)[C@H]3C[C@@H]([C@H](O3)CO)O
InChI=1S/C11H14N4O4/c12-11-13-9-5(10(18)14-11)1-2-15(9)8-3-6(17)7(4-16)19-8/h1-2,6-8,16-17H,3-4H2,(H3,12,13,14,18)/t6-,7+,8+/m0/s1
PFCLMNDDPTZJHQ-XLPZGREQSA-N
CSID:114155, http://www.chemspider.com/Chemical-Structure.114155.html (accessed 18:36, Apr 25, 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) = -1.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.23 (Adapted Stein & Brown method) Melting Pt (deg C): 238.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.07E-015 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 6.943e+005 log Kow used: -1.83 (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: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.10E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.558E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.83 (KowWin est) Log Kaw used: -19.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.707 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3856 Biowin2 (Non-Linear Model) : 0.0149 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6672 (weeks-months) Biowin4 (Primary Survey Model) : 3.4248 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2778 Biowin6 (MITI Non-Linear Model): 0.0226 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3532 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): 1.36E-010 Pa (1.02E-012 mm Hg) Log Koa (Koawin est ): 17.707 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21E+004 Octanol/air (Koa) model: 1.25E+005 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 = 249.4193 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.515 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 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: -1.83 (estimated) Volatilization from Water: Henry LC: 7.1E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.346E+018 hours (5.607E+016 days) Half-Life from Model Lake : 1.468E+019 hours (6.116E+017 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 1.37e-008 1.02 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight