- 3 of 3 defined stereocentres
2-Amino-9-[2,3-dideoxy-3-(hydroxymethyl)-beta-D-erythro-pentofuranosyl]-3,9-dihydro-6H-purine-6-thione
c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)CO)[nH]c(nc2=S)N
InChI=1S/C11H15N5O3S/c12-11-14-9-8(10(20)15-11)13-4-16(9)7-1-5(2-17)6(3-18)19-7/h4-7,17-18H,1-3H2,(H3,12,14,15,20)/t5-,6-,7-/m1/s1
JFXDHZJSWZPYOX-FSDSQADBSA-N
CSID:2301026, http://www.chemspider.com/Chemical-Structure.2301026.html (accessed 03:25, Apr 19, 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) = -1.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 643.49 (Adapted Stein & Brown method) Melting Pt (deg C): 279.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-018 (Modified Grain method) Subcooled liquid VP: 1.32E-015 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): 1.894e+004 log Kow used: -1.74 (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 Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.193E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.74 (KowWin est) Log Kaw used: -19.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.222 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3423 Biowin2 (Non-Linear Model) : 0.0132 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7184 (weeks-months) Biowin4 (Primary Survey Model) : 3.5595 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1577 Biowin6 (MITI Non-Linear Model): 0.0104 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5214 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): 1.76E-013 Pa (1.32E-015 mm Hg) Log Koa (Koawin est ): 18.222 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.7E+007 Octanol/air (Koa) model: 4.09E+005 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 = 124.0665 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.035 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: -1.74 (estimated) Volatilization from Water: Henry LC: 2.67E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.781E+018 hours (1.575E+017 days) Half-Life from Model Lake : 4.125E+019 hours (1.719E+018 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 5.03e-006 2.07 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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