Try beta.chemspider
2,6-Dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl 3-(3H-indol-3-yl)alaninate
c1ccc2c(c1)C(C=N2)CC(C(=O)Oc3[nH]c4c(n3)[nH]c(=O)[nH]c4=O)N
InChI=1S/C16H14N6O4/c17-9(5-7-6-18-10-4-2-1-3-8(7)10)14(24)26-16-19-11-12(21-16)20-15(25)22-13(11)23/h1-4,6-7,9H,5,17H2,(H3,19,20,21,22,23,25)
XJRPGCBTEMRPMB-UHFFFAOYSA-N
CSID:166063, http://www.chemspider.com/Chemical-Structure.166063.html (accessed 05:17, 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) = -1.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 715.38 (Adapted Stein & Brown method) Melting Pt (deg C): 313.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.74E-017 (Modified Grain method) Subcooled liquid VP: 6.46E-014 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): 2448 log Kow used: -1.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5249.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.123E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.09 (KowWin est) Log Kaw used: -18.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.181 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9615 Biowin2 (Non-Linear Model) : 0.9769 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5060 (weeks-months) Biowin4 (Primary Survey Model) : 3.5402 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0693 Biowin6 (MITI Non-Linear Model): 0.0100 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6217 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): 8.61E-012 Pa (6.46E-014 mm Hg) Log Koa (Koawin est ): 17.181 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.48E+005 Octanol/air (Koa) model: 3.72E+004 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 = 74.7726 E-12 cm3/molecule-sec Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.717 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 : 94.8 Log Koc: 1.977 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.888E-002 L/mol-sec Kb Half-Life at pH 8: 1.164 years Kb Half-Life at pH 7: 11.636 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.09 (estimated) Volatilization from Water: Henry LC: 1.31E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.413E+016 hours (3.505E+015 days) Half-Life from Model Lake : 9.178E+017 hours (3.824E+016 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 6.24e-006 3.43 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight