Try beta.chemspider
- 3 of 3 defined stereocentres
2'-Deoxy-8-(2-pyrenylamino)guanosine
c1cc2ccc3cc(cc4c3c2c(c1)cc4)Nc5nc6c(=O)[nH]c(nc6n5[C@H]7C[C@@H]([C@H](O7)CO)O)N
InChI=1S/C26H22N6O4/c27-25-30-23-22(24(35)31-25)29-26(32(23)19-10-17(34)18(11-33)36-19)28-16-8-14-6-4-12-2-1-3-13-5-7-15(9-16)21(14)20(12)13/h1-9,17-19,33-34H,10-11H2,(H,28,29)(H3,27,30,31,35)/t17-,18+,19+/m0/s1
NVPDSZPWJFLMIC-IPMKNSEASA-N
CSID:19981238, http://www.chemspider.com/Chemical-Structure.19981238.html (accessed 09:01, Apr 25, 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) = 3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 919.99 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.09E-029 (Modified Grain method) Subcooled liquid VP: 4.66E-025 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): 0.04453 log Kow used: 3.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65435 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.41E-031 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.296E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.76 (KowWin est) Log Kaw used: -28.856 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 32.616 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1930 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4557 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7956 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2502 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8359 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): 6.21E-023 Pa (4.66E-025 mm Hg) Log Koa (Koawin est ): 32.616 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.83E+016 Octanol/air (Koa) model: 1.01E+020 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 = 295.0537 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.101 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 270.8 Log Koc: 2.433 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 = 1.543 (BCF = 34.89) log Kow used: 3.76 (estimated) Volatilization from Water: Henry LC: 3.41E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.771E+027 hours (1.571E+026 days) Half-Life from Model Lake : 4.114E+028 hours (1.714E+027 days) Removal In Wastewater Treatment: Total removal: 20.42 percent Total biodegradation: 0.24 percent Total sludge adsorption: 20.18 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 3.57e-006 0.87 1000 Water 4.34 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.972 3.89e+004 0 Persistence Time: 7.89e+003 hr
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