Try beta.chemspider
3a-Benzoyl-8,8a-diphenyl-1,3a,8,8a-tetrahydropyrrolo[2,3-b]indole-2,3-dione
c1ccc(cc1)C(=O)C23c4ccccc4N(C2(NC(=O)C3=O)c5ccccc5)c6ccccc6
InChI=1S/C29H20N2O3/c32-25(20-12-4-1-5-13-20)28-23-18-10-11-19-24(23)31(22-16-8-3-9-17-22)29(28,30-27(34)26(28)33)21-14-6-2-7-15-21/h1-19H,(H,30,34)
IQRAQHOHYXVUSC-UHFFFAOYSA-N
CSID:10009272, http://www.chemspider.com/Chemical-Structure.10009272.html (accessed 08:08, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 661.83 (Adapted Stein & Brown method) Melting Pt (deg C): 288.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-015 (Modified Grain method) Subcooled liquid VP: 1.74E-012 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): 2.983 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.099706 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.098E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -15.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.393 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5641 Biowin2 (Non-Linear Model) : 0.2080 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5272 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8094 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1593 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0256 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): 2.32E-010 Pa (1.74E-012 mm Hg) Log Koa (Koawin est ): 18.393 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29E+004 Octanol/air (Koa) model: 6.07E+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 = 205.5000 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.625 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 6.128E+004 Log Koc: 4.787 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 = 0.924 (BCF = 8.404) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 1.57E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.862E+013 hours (3.276E+012 days) Half-Life from Model Lake : 8.577E+014 hours (3.574E+013 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 3.27e-005 1.25 1000 Water 5.78 4.32e+003 1000 Soil 93.9 8.64e+003 1000 Sediment 0.275 3.89e+004 0 Persistence Time: 7.01e+003 hr
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