- 3 of 3 defined stereocentres
2'-Deoxy-8-(2-phenanthrylamino)guanosine
c1ccc2c(c1)ccc3c2ccc(c3)Nc4nc5c(n4[C@H]6C[C@@H]([C@H](O6)CO)O)[nH]c(nc5=O)N
InChI=1S/C24H22N6O4/c25-23-28-21-20(22(33)29-23)27-24(30(21)19-10-17(32)18(11-31)34-19)26-14-7-8-16-13(9-14)6-5-12-3-1-2-4-15(12)16/h1-9,17-19,31-32H,10-11H2,(H,26,27)(H3,25,28,29,33)/t17-,18+,19+/m0/s1
LNZCLSRHPHZVRV-IPMKNSEASA-N
CSID:113011, http://www.chemspider.com/Chemical-Structure.113011.html (accessed 17:36, Mar 28, 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) = 0.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 809.31 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.4E-025 (Modified Grain method) Subcooled liquid VP: 3.28E-021 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): 21.38 log Kow used: 0.80 (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 : 4.00E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.806E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.80 (KowWin est) Log Kaw used: -25.786 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.586 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2656 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3623 (weeks-months) Biowin4 (Primary Survey Model) : 3.3270 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3053 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2680 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): 4.37E-019 Pa (3.28E-021 mm Hg) Log Koa (Koawin est ): 26.586 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.86E+012 Octanol/air (Koa) model: 9.46E+013 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 = 417.1902 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.459 Min 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 : 1.032E+004 Log Koc: 4.014 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: 0.80 (estimated) Volatilization from Water: Henry LC: 4E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.134E+024 hours (1.306E+023 days) Half-Life from Model Lake : 3.419E+025 hours (1.425E+024 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 4.58e-006 0.613 1000 Water 42.6 900 1000 Soil 57.4 1.8e+003 1000 Sediment 0.0868 8.1e+003 0 Persistence Time: 1.03e+003 hr
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