2-Amino-7-(benzo[pqr]tetraphen-6-yl)-3,7-dihydro-6H-purin-6-one
c1ccc2c(c1)c3ccc4cccc5c4c3c(c2n6cnc7c6c(=O)nc([nH]7)N)cc5
InChI=1S/C25H15N5O/c26-25-28-23-22(24(31)29-25)30(12-27-23)21-17-7-2-1-6-15(17)16-10-8-13-4-3-5-14-9-11-18(21)20(16)19(13)14/h1-12H,(H3,26,28,29,31)
VDYQBPUYFKNVTH-UHFFFAOYSA-N
CSID:164126, http://www.chemspider.com/Chemical-Structure.164126.html (accessed 01:52, Mar 29, 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) = 4.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 801.90 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.66E-020 (Modified Grain method) Subcooled liquid VP: 2.9E-016 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): 0.07179 log Kow used: 4.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3341 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 : 1.43E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.164E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.11 (KowWin est) Log Kaw used: -21.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.343 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3346 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3778 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4580 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5412 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5869 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): 3.87E-014 Pa (2.9E-016 mm Hg) Log Koa (Koawin est ): 25.343 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.76E+007 Octanol/air (Koa) model: 5.41E+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 = 161.6274 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.794 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 : 5.211E+006 Log Koc: 6.717 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 = 2.466 (BCF = 292.3) log Kow used: 4.11 (estimated) Volatilization from Water: Henry LC: 1.43E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.203E+019 hours (3.418E+018 days) Half-Life from Model Lake : 8.949E+020 hours (3.729E+019 days) Removal In Wastewater Treatment: Total removal: 35.33 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.97 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 2.32e-007 1.59 1000 Water 3.94 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 2.26 3.89e+004 0 Persistence Time: 8.21e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight