2-(4-Bromophenyl)-4-propyl-1,4,7,8-tetrahydro-5H-imidazo[2,1-i]purin-5-one
CCCN1c2c([nH]c(n2)c3ccc(cc3)Br)C4=NCCN4C1=O
InChI=1S/C16H16BrN5O/c1-2-8-21-15-12(14-18-7-9-22(14)16(21)23)19-13(20-15)10-3-5-11(17)6-4-10/h3-6H,2,7-9H2,1H3,(H,19,20)
GYGNZJDWTHECQT-UHFFFAOYSA-N
CSID:7996665, http://www.chemspider.com/Chemical-Structure.7996665.html (accessed 12:18, Apr 19, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.82 (Adapted Stein & Brown method) Melting Pt (deg C): 203.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-009 (Modified Grain method) Subcooled liquid VP: 8.85E-008 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): 1.718 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.93523 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.52E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.325E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -13.987 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.977 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4590 Biowin2 (Non-Linear Model) : 0.0183 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2361 (months ) Biowin4 (Primary Survey Model) : 3.1543 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0629 Biowin6 (MITI Non-Linear Model): 0.0071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1867 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): 1.18E-005 Pa (8.85E-008 mm Hg) Log Koa (Koawin est ): 17.977 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.254 Octanol/air (Koa) model: 2.33E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.902 Mackay model : 0.953 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.7469 E-12 cm3/molecule-sec Half-Life = 0.839 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.069 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.19E+005 Log Koc: 5.076 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 = 2.374 (BCF = 236.8) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 2.52E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.495E+012 hours (1.873E+011 days) Half-Life from Model Lake : 4.903E+013 hours (2.043E+012 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 1.7e-008 20.1 1000 Water 8.5 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 2.49 1.3e+004 0 Persistence Time: 2.92e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight