- 4 of 4 defined stereocentres
N-{9-[(4aR,6R,7R,7aS)-2,7-Dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9H-purin-6-yl}benzamide
c1ccc(cc1)C(=O)Nc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@H]5[C@H](O4)COP(=O)(O5)O)O
InChI=1S/C17H16N5O7P/c23-12-13-10(6-27-30(25,26)29-13)28-17(12)22-8-20-11-14(18-7-19-15(11)22)21-16(24)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,23H,6H2,(H,25,26)(H,18,19,21,24)/t10-,12-,13-,17-/m1/s1
NXYCBMGKNCJXIC-CNEMSGBDSA-N
CSID:2300800, http://www.chemspider.com/Chemical-Structure.2300800.html (accessed 05:47, Mar 30, 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) = -0.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.06E-011 (Modified Grain method) Subcooled liquid VP: 2.58E-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): 604.7 log Kow used: -0.95 (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: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-031 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.714E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.95 (KowWin est) Log Kaw used: -29.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.167 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6909 Biowin2 (Non-Linear Model) : 0.2758 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3607 (weeks-months) Biowin4 (Primary Survey Model) : 3.5526 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1607 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2683 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): 3.44E-008 Pa (2.58E-010 mm Hg) Log Koa (Koawin est ): 28.167 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 87.2 Octanol/air (Koa) model: 3.61E+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 = 291.4643 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.422 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 : 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: -0.95 (estimated) Volatilization from Water: Henry LC: 1.87E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.517E+027 hours (2.716E+026 days) Half-Life from Model Lake : 7.11E+028 hours (2.962E+027 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 8.81e-021 0.881 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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