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4b-Phenyl-4b,5-dihydro-11H-isoindolo[2,1-a]benzimidazol-11-one
c1ccc(cc1)C23c4ccccc4C(=O)N2c5ccccc5N3
InChI=1S/C20H14N2O/c23-19-15-10-4-5-11-16(15)20(14-8-2-1-3-9-14)21-17-12-6-7-13-18(17)22(19)20/h1-13,21H
SVKGEWOKFFPTCI-UHFFFAOYSA-N
CSID:3570720, http://www.chemspider.com/Chemical-Structure.3570720.html (accessed 03:31, Jul 6, 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) = 3.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.92 (Adapted Stein & Brown method) Melting Pt (deg C): 202.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-009 (Modified Grain method) Subcooled liquid VP: 9.33E-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): 7.153 log Kow used: 3.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17907 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.04E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.750E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (KowWin est) Log Kaw used: -8.607 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.407 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5261 Biowin2 (Non-Linear Model) : 0.4091 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1606 (months ) Biowin4 (Primary Survey Model) : 3.3658 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0321 Biowin6 (MITI Non-Linear Model): 0.0114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3662 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): 1.24E-005 Pa (9.33E-008 mm Hg) Log Koa (Koawin est ): 12.407 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.241 Octanol/air (Koa) model: 0.627 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.897 Mackay model : 0.951 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.5269 E-12 cm3/molecule-sec Half-Life = 0.350 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.205 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.617E+004 Log Koc: 4.418 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 = 2.225 (BCF = 167.9) log Kow used: 3.80 (estimated) Volatilization from Water: Henry LC: 6.04E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.674E+007 hours (6.976E+005 days) Half-Life from Model Lake : 1.827E+008 hours (7.611E+006 days) Removal In Wastewater Treatment: Total removal: 21.84 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.58 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 0.00383 8.41 1000 Water 8.83 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.62 1.3e+004 0 Persistence Time: 2.85e+003 hr
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