Try beta.chemspider
2-[(5-Chrysenylmethyl)amino]-3,7-dihydro-6H-purin-6-one
c1ccc2c(c1)ccc3c2c(cc4c3cccc4)CNc5[nH]c6c(c(=O)n5)[nH]cn6
InChI=1S/C24H17N5O/c30-23-21-22(27-13-26-21)28-24(29-23)25-12-16-11-15-6-2-3-7-17(15)19-10-9-14-5-1-4-8-18(14)20(16)19/h1-11,13H,12H2,(H3,25,26,27,28,29,30)
XINSXRDSIDZSGC-UHFFFAOYSA-N
CSID:143858, http://www.chemspider.com/Chemical-Structure.143858.html (accessed 01:02, Apr 27, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 793.23 (Adapted Stein & Brown method) Melting Pt (deg C): 349.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.85E-020 (Modified Grain method) Subcooled liquid VP: 5E-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): 0.1175 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.7179 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 : 4.32E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.318E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -18.753 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.683 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3299 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3999 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4724 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5672 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5942 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): 6.67E-014 Pa (5E-016 mm Hg) Log Koa (Koawin est ): 22.683 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.5E+007 Octanol/air (Koa) model: 1.18E+010 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 = 249.6940 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.514 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 : 2.319E+006 Log Koc: 6.365 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 = 2.328 (BCF = 213.1) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 4.32E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.681E+017 hours (1.117E+016 days) Half-Life from Model Lake : 2.925E+018 hours (1.219E+017 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 4.11e-005 1.03 1000 Water 4.13 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 1.47 3.89e+004 0 Persistence Time: 8.03e+003 hr
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