2-(Dimethylamino)ethyl 1-benzyl-2,3-dimethyl-1H-indole-5-carboxylate
Cc1c(n(c2c1cc(cc2)C(=O)OCCN(C)C)Cc3ccccc3)C
InChI=1S/C22H26N2O2/c1-16-17(2)24(15-18-8-6-5-7-9-18)21-11-10-19(14-20(16)21)22(25)26-13-12-23(3)4/h5-11,14H,12-13,15H2,1-4H3
YKWQHMLRAPIWDP-UHFFFAOYSA-N
CSID:59196, http://www.chemspider.com/Chemical-Structure.59196.html (accessed 02:15, Apr 19, 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) = 4.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.51 (Adapted Stein & Brown method) Melting Pt (deg C): 189.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.57E-009 (Modified Grain method) Subcooled liquid VP: 2.4E-007 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): 3.812 log Kow used: 4.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4537 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.88E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.528E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.94 (KowWin est) Log Kaw used: -9.492 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.432 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7870 Biowin2 (Non-Linear Model) : 0.9449 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1824 (months ) Biowin4 (Primary Survey Model) : 3.1509 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1210 Biowin6 (MITI Non-Linear Model): 0.0257 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4702 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): 3.2E-005 Pa (2.4E-007 mm Hg) Log Koa (Koawin est ): 14.432 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0938 Octanol/air (Koa) model: 66.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.772 Mackay model : 0.882 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 220.3140 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.583 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.827 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.732E+005 Log Koc: 5.572 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.004E-002 L/mol-sec Kb Half-Life at pH 8: 160.318 days Kb Half-Life at pH 7: 4.389 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.101 (BCF = 1263) log Kow used: 4.94 (estimated) Volatilization from Water: Henry LC: 7.88E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.391E+008 hours (5.796E+006 days) Half-Life from Model Lake : 1.517E+009 hours (6.322E+007 days) Removal In Wastewater Treatment: Total removal: 75.71 percent Total biodegradation: 0.66 percent Total sludge adsorption: 75.05 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 0.000176 1.17 1000 Water 6.4 1.44e+003 1000 Soil 76.5 2.88e+003 1000 Sediment 17.1 1.3e+004 0 Persistence Time: 3.42e+003 hr
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