6-Benzyl-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
c1ccc(cc1)CN2C(=O)c3cccnc3C2=O
InChI=1S/C14H10N2O2/c17-13-11-7-4-8-15-12(11)14(18)16(13)9-10-5-2-1-3-6-10/h1-8H,9H2
DWUBVULEMQOCPO-UHFFFAOYSA-N
CSID:255381, http://www.chemspider.com/Chemical-Structure.255381.html (accessed 02:16, 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) = 2.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.45 (Adapted Stein & Brown method) Melting Pt (deg C): 194.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.21E-009 (Modified Grain method) Subcooled liquid VP: 2.55E-007 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): 508.6 log Kow used: 2.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1210.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.37E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.595E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.03 (KowWin est) Log Kaw used: -10.014 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.044 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6076 Biowin2 (Non-Linear Model) : 0.4468 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4805 (weeks-months) Biowin4 (Primary Survey Model) : 3.4902 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0201 Biowin6 (MITI Non-Linear Model): 0.0184 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9246 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): 3.4E-005 Pa (2.55E-007 mm Hg) Log Koa (Koawin est ): 12.044 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0882 Octanol/air (Koa) model: 0.272 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.761 Mackay model : 0.876 Octanol/air (Koa) model: 0.956 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.8166 E-12 cm3/molecule-sec Half-Life = 0.449 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.389 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.819 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 579.2 Log Koc: 2.763 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 = 0.862 (BCF = 7.274) log Kow used: 2.03 (estimated) Volatilization from Water: Henry LC: 2.37E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.813E+008 hours (1.589E+007 days) Half-Life from Model Lake : 4.16E+009 hours (1.733E+008 days) Removal In Wastewater Treatment: Total removal: 2.27 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.18 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 0.000124 10.8 1000 Water 22.5 900 1000 Soil 77.4 1.8e+003 1000 Sediment 0.09 8.1e+003 0 Persistence Time: 1.44e+003 hr
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