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6-(2-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}ethyl)-4-(2-methoxyphenyl)-1,3-dioxo-1,2,3,6-tetrahydropyrrolo[3,4-e]indole-7-carbaldehyde
O=C4c2c(c3c(cc2c1ccccc1OC)n(c(c3)C=O)CCO[Si](C(C)(C)C)(C)C)C(=O)N4
InChI=1S/C26H30N2O5Si/c1-26(2,3)34(5,6)33-12-11-28-16(15-29)13-19-20(28)14-18(17-9-7-8-10-21(17)32-4)22-23(19)25(31)27-24(22)30/h7-10,13-15H,11-12H2,1-6H3,(H,27,30,31)
KEQPRVRCHAGYNY-UHFFFAOYSA-N
CSID:9880366, http://www.chemspider.com/Chemical-Structure.9880366.html (accessed 02:37, May 21, 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) = 6.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 742.00 (Adapted Stein & Brown method) Melting Pt (deg C): 325.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.96E-018 (Modified Grain method) Subcooled liquid VP: 1.24E-014 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): 0.003842 log Kow used: 6.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16411 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Imides Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.77E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.130E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.33 (KowWin est) Log Kaw used: -13.946 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.276 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7523 Biowin2 (Non-Linear Model) : 0.9805 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8936 (months ) Biowin4 (Primary Survey Model) : 3.2775 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1131 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1956 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): 1.65E-012 Pa (1.24E-014 mm Hg) Log Koa (Koawin est ): 20.276 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.81E+006 Octanol/air (Koa) model: 4.63E+007 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 = 76.5893 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.676 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 : 1.219E+006 Log Koc: 6.086 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 = 4.175 (BCF = 1.497e+004) log Kow used: 6.33 (estimated) Volatilization from Water: Henry LC: 2.77E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.624E+012 hours (1.927E+011 days) Half-Life from Model Lake : 5.044E+013 hours (2.102E+012 days) Removal In Wastewater Treatment: Total removal: 93.15 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.37 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 0.025 3.35 1000 Water 2.08 1.44e+003 1000 Soil 37.5 2.88e+003 1000 Sediment 60.4 1.3e+004 0 Persistence Time: 4.55e+003 hr
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