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- 3 of 3 defined stereocentres
8-Amino-2'-deoxyguanosine
C1[C@@H]([C@H](O[C@H]1n2c3c(c(=O)nc([nH]3)N)nc2N)CO)O
InChI=1S/C10H14N6O4/c11-9-14-7-6(8(19)15-9)13-10(12)16(7)5-1-3(18)4(2-17)20-5/h3-5,17-18H,1-2H2,(H2,12,13)(H3,11,14,15,19)/t3-,4+,5+/m0/s1
BLLHHAGUCLNWQL-VPENINKCSA-N
CSID:419077, http://www.chemspider.com/Chemical-Structure.419077.html (accessed 10:55, May 13, 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) = -3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 592.43 (Adapted Stein & Brown method) Melting Pt (deg C): 255.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-016 (Modified Grain method) Subcooled liquid VP: 6.32E-014 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: -3.82 (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 : 7.60E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.131E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.82 (KowWin est) Log Kaw used: -23.508 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.688 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5833 Biowin2 (Non-Linear Model) : 0.1004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8867 (weeks ) Biowin4 (Primary Survey Model) : 3.6897 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3026 Biowin6 (MITI Non-Linear Model): 0.0309 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8687 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): 8.43E-012 Pa (6.32E-014 mm Hg) Log Koa (Koawin est ): 19.688 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.56E+005 Octanol/air (Koa) model: 1.2E+007 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 = 238.1902 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.539 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: -3.82 (estimated) Volatilization from Water: Henry LC: 7.6E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.294E+022 hours (5.393E+020 days) Half-Life from Model Lake : 1.412E+023 hours (5.883E+021 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 4.38e-011 1.07 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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