- 4 of 5 defined stereocentres
9-(beta-D-Ribofuranosyl)-6,9-dihydro-3H-purin-6-ol
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC=NC2O
InChI=1S/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,9-10,15-18H,1H2,(H,11,12)/t4-,6-,7-,9?,10-/m1/s1
WGRXVKRHIMUTPD-AFPKLJJXSA-N
CSID:389346, http://www.chemspider.com/Chemical-Structure.389346.html (accessed 02:21, Jun 7, 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) = -4.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.75 (Adapted Stein & Brown method) Melting Pt (deg C): 237.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-015 (Modified Grain method) Subcooled liquid VP: 3.42E-013 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): 1e+006 log Kow used: -4.25 (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: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.223E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.25 (KowWin est) Log Kaw used: -15.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.929 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9064 Biowin2 (Non-Linear Model) : 0.5530 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2332 (weeks ) Biowin4 (Primary Survey Model) : 3.9659 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6907 Biowin6 (MITI Non-Linear Model): 0.1367 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.4120 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.56E-011 Pa (3.42E-013 mm Hg) Log Koa (Koawin est ): 10.929 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.58E+004 Octanol/air (Koa) model: 0.0208 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.625 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 247.4681 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.519 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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: -4.25 (estimated) Volatilization from Water: Henry LC: 1.62E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.941E+013 hours (2.476E+012 days) Half-Life from Model Lake : 6.481E+014 hours (2.701E+013 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 0.00154 0.995 1000 Water 39.1 360 1000 Soil 60.8 720 1000 Sediment 0.0715 3.24e+003 0 Persistence Time: 575 hr
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