Try beta.chemspider
8-[(1,3-Benzodioxol-5-ylmethyl)amino]-7-(2-bromobenzyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(c(=O)n(c1=O)C)n(c(n2)NCc3ccc4c(c3)OCO4)Cc5ccccc5Br
InChI=1S/C22H20BrN5O4/c1-26-19-18(20(29)27(2)22(26)30)28(11-14-5-3-4-6-15(14)23)21(25-19)24-10-13-7-8-16-17(9-13)32-12-31-16/h3-9H,10-12H2,1-2H3,(H,24,25)
SUJJIGATTBFSKO-UHFFFAOYSA-N
CSID:3497258, http://www.chemspider.com/Chemical-Structure.3497258.html (accessed 09:24, Jun 5, 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) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 705.14 (Adapted Stein & Brown method) Melting Pt (deg C): 308.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.1E-017 (Modified Grain method) Subcooled liquid VP: 1.22E-013 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): 1.054 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9076 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Vinyl/Allyl Ethers Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.039E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -15.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.591 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5285 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8096 (months ) Biowin4 (Primary Survey Model) : 2.8474 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6927 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8190 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): 1.63E-011 Pa (1.22E-013 mm Hg) Log Koa (Koawin est ): 18.591 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84E+005 Octanol/air (Koa) model: 9.57E+005 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 = 323.0064 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.842 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs 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 : 70.51 Log Koc: 1.848 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 = 1.863 (BCF = 72.99) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 1.34E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.754E+013 hours (4.064E+012 days) Half-Life from Model Lake : 1.064E+015 hours (4.434E+013 days) Removal In Wastewater Treatment: Total removal: 9.71 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 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 0.00108 0.622 1000 Water 9.87 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.554 1.3e+004 0 Persistence Time: 2.67e+003 hr
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