- 2 of 3 defined stereocentres
9-[(3xi)-2,3-Dideoxy-3-fluoro-beta-D-glycero-pentofuranosyl]-9H-purine-2,6-diamine
c1nc2c(nc(nc2n1[C@H]3CC([C@H](O3)CO)F)N)N
InChI=1S/C10H13FN6O2/c11-4-1-6(19-5(4)2-18)17-3-14-7-8(12)15-10(13)16-9(7)17/h3-6,18H,1-2H2,(H4,12,13,15,16)/t4?,5-,6-/m1/s1
VWQYIIIPRYCMSY-YSLANXFLSA-N
CSID:108893, http://www.chemspider.com/Chemical-Structure.108893.html (accessed 01:23, Oct 3, 2023)
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) = -0.84 Log Kow (Exper. database match) = 0.05 Exper. Ref: Balzarini,J et al. (1989) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.00 (Adapted Stein & Brown method) Melting Pt (deg C): 214.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-012 (Modified Grain method) Subcooled liquid VP: 1.31E-010 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): 829.8 log Kow used: 0.05 (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: Anilines (amino-meta) Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.08E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.317E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.05 (exp database) Log Kaw used: -17.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.120 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0363 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4878 (weeks-months) Biowin4 (Primary Survey Model) : 3.3637 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1066 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0849 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): 1.75E-008 Pa (1.31E-010 mm Hg) Log Koa (Koawin est ): 17.120 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 172 Octanol/air (Koa) model: 3.24E+004 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 = 207.5935 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.618 Hrs Ozone Reaction: No Ozone Reaction Estimation 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: 0.05 (expkow database) Volatilization from Water: Henry LC: 2.08E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.61E+015 hours (1.921E+014 days) Half-Life from Model Lake : 5.029E+016 hours (2.096E+015 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 2.75e-008 1.24 1000 Water 45.7 900 1000 Soil 54.2 1.8e+003 1000 Sediment 0.0887 8.1e+003 0 Persistence Time: 983 hr
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