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- 3 of 3 defined stereocentres
N-(2-Amino-1-phenanthryl)-2'-deoxyguanosine
c1ccc2c(c1)ccc3c2ccc(c3Nc4[nH]c5c(c(=O)n4)ncn5[C@H]6C[C@@H]([C@H](O6)CO)O)N
InChI=1S/C24H22N6O4/c25-16-8-7-14-13-4-2-1-3-12(13)5-6-15(14)20(16)27-24-28-22-21(23(33)29-24)26-11-30(22)19-9-17(32)18(10-31)34-19/h1-8,11,17-19,31-32H,9-10,25H2,(H2,27,28,29,33)/t17-,18+,19+/m0/s1
WDNSIJUYLCRXEQ-IPMKNSEASA-N
CSID:115385, http://www.chemspider.com/Chemical-Structure.115385.html (accessed 16:09, Apr 26, 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) = 0.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 822.11 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-025 (Modified Grain method) Subcooled liquid VP: 1.19E-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): 86.9 log Kow used: 0.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.597e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.611E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.08 (KowWin est) Log Kaw used: -25.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.332 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0319 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2274 (months ) Biowin4 (Primary Survey Model) : 3.2187 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4588 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4109 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): 1.59E-019 Pa (1.19E-021 mm Hg) Log Koa (Koawin est ): 25.332 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E+013 Octanol/air (Koa) model: 5.27E+012 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 = 401.2420 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.193 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 : 1.403E+004 Log Koc: 4.147 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: 0.08 (estimated) Volatilization from Water: Henry LC: 1.37E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.151E+023 hours (3.813E+022 days) Half-Life from Model Lake : 9.983E+024 hours (4.159E+023 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.75e-005 0.637 1000 Water 48.6 1.44e+003 1000 Soil 51.3 2.88e+003 1000 Sediment 0.0956 1.3e+004 0 Persistence Time: 1.18e+003 hr
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