- Charge
- 4 of 4 defined stereocentres
N,N,7-Trimethyl-7-hydroguanosine
Cn1c[n+](c2c1c(=O)nc([nH]2)N(C)C)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI=1S/C13H19N5O5/c1-16(2)13-14-10-7(11(22)15-13)17(3)5-18(10)12-9(21)8(20)6(4-19)23-12/h5-6,8-9,12,19-21H,4H2,1-3H3/p+1/t6-,8-,9-,12-/m1/s1
IYYIBFCJILKPCO-WOUKDFQISA-O
CSID:2299665, http://www.chemspider.com/Chemical-Structure.2299665.html (accessed 10:29, Apr 20, 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) = -11.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 755.28 (Adapted Stein & Brown method) Melting Pt (deg C): 331.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-023 (Modified Grain method) Subcooled liquid VP: 3.59E-020 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: -11.18 (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 : 1.49E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.153E-030 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -11.18 (KowWin est) Log Kaw used: -27.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.035 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7210 Biowin2 (Non-Linear Model) : 0.1543 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9493 (weeks ) Biowin4 (Primary Survey Model) : 3.7555 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3298 Biowin6 (MITI Non-Linear Model): 0.0199 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5239 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): 4.79E-018 Pa (3.59E-020 mm Hg) Log Koa (Koawin est ): 16.035 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.27E+011 Octanol/air (Koa) model: 2.66E+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 = 276.8465 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.817 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 : 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: -11.18 (estimated) Volatilization from Water: Henry LC: 1.49E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.098E+025 hours (2.958E+024 days) Half-Life from Model Lake : 7.744E+026 hours (3.227E+025 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 2.43e-008 0.922 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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