- Charge
N-[2-(2-Amino-6-oxo-1,6-dihydro-7H-purin-7-yl)ethyl]-1,3-dihydroxy-2-propanaminium
c1nc2c(n1CC[NH2+]C(CO)CO)c(=O)[nH]c(n2)N
InChI=1S/C10H16N6O3/c11-10-14-8-7(9(19)15-10)16(5-13-8)2-1-12-6(3-17)4-18/h5-6,12,17-18H,1-4H2,(H3,11,14,15,19)/p+1
XYCDSKWPYZSIDU-UHFFFAOYSA-O
CSID:21240579, http://www.chemspider.com/Chemical-Structure.21240579.html (accessed 06:10, 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) = -1.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.13 (Adapted Stein & Brown method) Melting Pt (deg C): 275.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.29E-018 (Modified Grain method) Subcooled liquid VP: 2.49E-015 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): 4.087e+004 log Kow used: -1.93 (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 Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.95E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.705E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.93 (KowWin est) Log Kaw used: -22.792 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.862 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3013 Biowin2 (Non-Linear Model) : 0.9947 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8965 (weeks ) Biowin4 (Primary Survey Model) : 3.9683 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5514 Biowin6 (MITI Non-Linear Model): 0.2950 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5537 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.32E-013 Pa (2.49E-015 mm Hg) Log Koa (Koawin est ): 20.862 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.04E+006 Octanol/air (Koa) model: 1.79E+008 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 = 172.9503 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.742 Hrs 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 : 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: -1.93 (estimated) Volatilization from Water: Henry LC: 3.95E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.428E+021 hours (1.012E+020 days) Half-Life from Model Lake : 2.648E+022 hours (1.104E+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 6.47e-009 1.48 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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