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Ethyl 1-butyl-2-methyl-5-(2-phenylacetoxy)-1H-benzo[g]indole-3-carboxylate
CCCCn1c(c(c2c1c3ccccc3c(c2)OC(=O)Cc4ccccc4)C(=O)OCC)C
InChI=1S/C28H29NO4/c1-4-6-16-29-19(3)26(28(31)32-5-2)23-18-24(21-14-10-11-15-22(21)27(23)29)33-25(30)17-20-12-8-7-9-13-20/h7-15,18H,4-6,16-17H2,1-3H3
CRRZZUYXWUJTEC-UHFFFAOYSA-N
CSID:1464693, http://www.chemspider.com/Chemical-Structure.1464693.html (accessed 09:39, May 22, 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) = 7.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.75 (Adapted Stein & Brown method) Melting Pt (deg C): 230.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.71E-012 (Modified Grain method) Subcooled liquid VP: 1.1E-009 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): 5.742e-005 log Kow used: 7.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0002354 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.96E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.820E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.43 (KowWin est) Log Kaw used: -8.791 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.221 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2306 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6701 (weeks-months) Biowin4 (Primary Survey Model) : 3.8026 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3465 Biowin6 (MITI Non-Linear Model): 0.0957 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4228 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): 1.47E-007 Pa (1.1E-009 mm Hg) Log Koa (Koawin est ): 16.221 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.5 Octanol/air (Koa) model: 4.08E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.0334 E-12 cm3/molecule-sec Half-Life = 0.411 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.930 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.444E+006 Log Koc: 6.537 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.227E+000 L/mol-sec Kb Half-Life at pH 8: 3.602 days Kb Half-Life at pH 7: 36.021 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.221 (BCF = 1.665e+004) log Kow used: 7.43 (estimated) Volatilization from Water: Henry LC: 3.96E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.114E+007 hours (1.297E+006 days) Half-Life from Model Lake : 3.397E+008 hours (1.415E+007 days) Removal In Wastewater Treatment: Total removal: 93.96 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.19 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 0.0584 9.86 1000 Water 1.8 900 1000 Soil 35.2 1.8e+003 1000 Sediment 62.9 8.1e+003 0 Persistence Time: 3.56e+003 hr
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