- 3 of 3 defined stereocentres
2'-Deoxyguanosine
c1nc2c(=O)[nH]c(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)N
InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
YKBGVTZYEHREMT-KVQBGUIXSA-N
CSID:163230, http://www.chemspider.com/Chemical-Structure.163230.html (accessed 13:08, Nov 28, 2023)
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) = -3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.66 (Adapted Stein & Brown method) Melting Pt (deg C): 241.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-015 (Modified Grain method) Subcooled liquid VP: 5.88E-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: -3.61 (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 : 7.39E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.283E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.61 (KowWin est) Log Kaw used: -19.520 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.910 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5904 Biowin2 (Non-Linear Model) : 0.1213 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9199 (weeks ) Biowin4 (Primary Survey Model) : 3.7113 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3598 Biowin6 (MITI Non-Linear Model): 0.0415 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9081 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): 7.84E-011 Pa (5.88E-013 mm Hg) Log Koa (Koawin est ): 15.910 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.83E+004 Octanol/air (Koa) model: 2E+003 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 = 222.2420 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.578 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 : 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: -3.61 (estimated) Volatilization from Water: Henry LC: 7.39E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.295E+018 hours (5.397E+016 days) Half-Life from Model Lake : 1.413E+019 hours (5.887E+017 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 4.25e-008 1.15 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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