Try beta.chemspider
- 3 of 3 defined stereocentres
1-Deoxy-1-[7-(5,5-difluoro-5-phosphonopentyl)-2,6,8-trioxo-1,2,3,6,7,8-hexahydro-9H-purin-9-yl]-D-arabinitol
C(CCn1c2c([nH]c(=O)[nH]c2=O)n(c1=O)C[C@H]([C@@H]([C@@H](CO)O)O)O)CC(F)(F)P(=O)(O)O
InChI=1S/C15H23F2N4O10P/c16-15(17,32(29,30)31)3-1-2-4-20-9-11(18-13(27)19-12(9)26)21(14(20)28)5-7(23)10(25)8(24)6-22/h7-8,10,22-25H,1-6H2,(H2,29,30,31)(H2,18,19,26,27)/t7-,8-,10+/m1/s1
ZBEBHCIQAVPUSI-MRTMQBJTSA-N
CSID:10160295, http://www.chemspider.com/Chemical-Structure.10160295.html (accessed 19:31, Apr 26, 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) = -2.65 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): 2.06E-011 (Modified Grain method) Subcooled liquid VP: 8.76E-011 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): 7672 log Kow used: -2.65 (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: Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.52E-034 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.725E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.65 (KowWin est) Log Kaw used: -31.574 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.924 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9660 Biowin2 (Non-Linear Model) : 0.2355 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5478 (weeks-months) Biowin4 (Primary Survey Model) : 3.5075 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1507 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6913 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): 1.17E-008 Pa (8.76E-011 mm Hg) Log Koa (Koawin est ): 28.924 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 257 Octanol/air (Koa) model: 2.06E+016 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 = 56.2617 E-12 cm3/molecule-sec Half-Life = 0.190 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.281 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 5.566E+006 Log Koc: 6.746 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: -2.65 (estimated) Volatilization from Water: Henry LC: 6.52E-034 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.984E+030 hours (8.268E+028 days) Half-Life from Model Lake : 2.165E+031 hours (9.02E+029 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 9.04e-023 4.43 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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