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6-(4-Bromophenyl)-1,3-dimethyl-5-phenyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
Cn1c2cn(c(c2c(=O)n(c1=O)C)c3ccccc3)c4ccc(cc4)Br
InChI=1S/C20H16BrN3O2/c1-22-16-12-24(15-10-8-14(21)9-11-15)18(13-6-4-3-5-7-13)17(16)19(25)23(2)20(22)26/h3-12H,1-2H3
MFQXTQNPKQCEFX-UHFFFAOYSA-N
CSID:1092386, http://www.chemspider.com/Chemical-Structure.1092386.html (accessed 01:16, Jul 4, 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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.21 (Adapted Stein & Brown method) Melting Pt (deg C): 256.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33E-013 (Modified Grain method) Subcooled liquid VP: 1.11E-010 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): 0.7904 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12933 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.51E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.274E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -13.734 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.864 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5700 Biowin2 (Non-Linear Model) : 0.0632 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1785 (months ) Biowin4 (Primary Survey Model) : 3.1072 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2586 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0592 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): 1.48E-008 Pa (1.11E-010 mm Hg) Log Koa (Koawin est ): 17.864 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 203 Octanol/air (Koa) model: 1.79E+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 = 202.1152 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.635 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.303E+004 Log Koc: 4.115 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 = 2.478 (BCF = 300.5) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 4.51E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.629E+012 hours (1.096E+011 days) Half-Life from Model Lake : 2.869E+013 hours (1.195E+012 days) Removal In Wastewater Treatment: Total removal: 36.33 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.96 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 2.91e-005 1.27 1000 Water 8.32 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 3.42 1.3e+004 0 Persistence Time: 2.96e+003 hr
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