Try beta.chemspider
- 4 of 4 defined stereocentres
9-{3-[(3-Chloro-4-fluorobenzoyl)amino]-3,5-dideoxy-beta-D-xylofuranosyl}-N-cyclopentyl-9H-purin-6-amine
C[C@@H]1[C@@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NC4CCCC4)O)NC(=O)C5=CC(=C(C=C5)F)Cl
InChI=1S/C22H24ClFN6O3/c1-11-16(29-21(32)12-6-7-15(24)14(23)8-12)18(31)22(33-11)30-10-27-17-19(25-9-26-20(17)30)28-13-4-2-3-5-13/h6-11,13,16,18,22,31H,2-5H2,1H3,(H,29,32)(H,25,26,28)/t11-,16+,18-,22-/m1/s1
RGXLACNAIYMYPT-VPYKKDPVSA-N
CSID:9224202, http://www.chemspider.com/Chemical-Structure.9224202.html (accessed 13:12, Jun 11, 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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 703.43 (Adapted Stein & Brown method) Melting Pt (deg C): 307.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.96E-020 (Modified Grain method) Subcooled liquid VP: 7.28E-017 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): 0.837 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6839e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.703E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -24.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.853 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6832 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4982 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2274 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3630 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3759 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): 9.71E-015 Pa (7.28E-017 mm Hg) Log Koa (Koawin est ): 27.853 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.09E+008 Octanol/air (Koa) model: 1.75E+015 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 = 260.4514 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.568 Min 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 : 169 Log Koc: 2.228 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 = 2.088 (BCF = 122.5) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 1.43E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.923E+022 hours (3.718E+021 days) Half-Life from Model Lake : 9.734E+023 hours (4.056E+022 days) Removal In Wastewater Treatment: Total removal: 16.06 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 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 7.33e-010 0.986 1000 Water 4.56 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.694 3.89e+004 0 Persistence Time: 7.74e+003 hr
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