- 4 of 4 defined stereocentres
2-Amino-8-bromo-9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one
C1[C@@H]2[C@H]([C@H]([C@@H](O2)n3c4c(c(=O)[nH]c(n4)N)nc3Br)O)OP(=O)(O1)O
InChI=1S/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)/t2-,4-,5-,8-/m1/s1
YUFCOOWNNHGGOD-UMMCILCDSA-N
CSID:94575, http://www.chemspider.com/Chemical-Structure.94575.html (accessed 05:02, Apr 20, 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) = -2.50 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): 2.896e+005 log Kow used: -2.50 (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 : 6.40E-033 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.170E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.50 (KowWin est) Log Kaw used: -30.582 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.082 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0124 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1401 (months ) Biowin4 (Primary Survey Model) : 3.0922 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3114 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4716 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 ): 28.082 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 87.2 Octanol/air (Koa) model: 2.96E+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 = 110.6869 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.160 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 : 6.902E+004 Log Koc: 4.839 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: -2.50 (estimated) Volatilization from Water: Henry LC: 6.4E-033 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.886E+029 hours (7.859E+027 days) Half-Life from Model Lake : 2.058E+030 hours (8.574E+028 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 2.51e-022 2.32 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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