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2-(3-Methylbutyl)-3-[1-methyl-2-(4-methylphenyl)-1H-indol-3-yl]-1-isoindolinone
Cc1ccc(cc1)c2c(c3ccccc3n2C)C4c5ccccc5C(=O)N4CCC(C)C
InChI=1S/C29H30N2O/c1-19(2)17-18-31-28(22-9-5-6-10-23(22)29(31)32)26-24-11-7-8-12-25(24)30(4)27(26)21-15-13-20(3)14-16-21/h5-16,19,28H,17-18H2,1-4H3
XIGRIJQPDHQWEU-UHFFFAOYSA-N
CSID:17534010, http://www.chemspider.com/Chemical-Structure.17534010.html (accessed 00:27, Apr 30, 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) = 7.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.42 (Adapted Stein & Brown method) Melting Pt (deg C): 259.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-013 (Modified Grain method) Subcooled liquid VP: 6.77E-011 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): 0.001849 log Kow used: 7.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.3848e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.92E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.503E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.12 (KowWin est) Log Kaw used: -10.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.043 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8112 Biowin2 (Non-Linear Model) : 0.5687 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1363 (months ) Biowin4 (Primary Survey Model) : 3.3750 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2387 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5682 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): 9.03E-009 Pa (6.77E-011 mm Hg) Log Koa (Koawin est ): 18.043 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 332 Octanol/air (Koa) model: 2.71E+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 = 237.5759 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.540 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 : 2.513E+007 Log Koc: 7.400 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 = 4.649 (BCF = 4.453e+004) log Kow used: 7.12 (estimated) Volatilization from Water: Henry LC: 2.92E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.122E+009 hours (1.717E+008 days) Half-Life from Model Lake : 4.496E+010 hours (1.874E+009 days) Removal In Wastewater Treatment: Total removal: 93.89 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.11 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 0.00621 1.08 1000 Water 1.41 1.44e+003 1000 Soil 35.8 2.88e+003 1000 Sediment 62.7 1.3e+004 0 Persistence Time: 5.16e+003 hr
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