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1-[(2-Methyl-1H-indol-4-yl)oxy]-3-[(2-methyl-2-propanyl)amino]-2-propanyl benzoate
Cc1cc2c([nH]1)cccc2OCC(CNC(C)(C)C)OC(=O)c3ccccc3
InChI=1S/C23H28N2O3/c1-16-13-19-20(25-16)11-8-12-21(19)27-15-18(14-24-23(2,3)4)28-22(26)17-9-6-5-7-10-17/h5-13,18,24-25H,14-15H2,1-4H3
UUOJIACWOAYWEZ-UHFFFAOYSA-N
CSID:40146, http://www.chemspider.com/Chemical-Structure.40146.html (accessed 15:17, Apr 26, 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): 499.20 (Adapted Stein & Brown method) Melting Pt (deg C): 212.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.94E-010 (Modified Grain method) Subcooled liquid VP: 2.88E-008 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): 2.465 log Kow used: 4.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.595 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 : 2.54E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.971E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.94 (KowWin est) Log Kaw used: -11.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.924 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0252 Biowin2 (Non-Linear Model) : 0.9967 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1999 (months ) Biowin4 (Primary Survey Model) : 3.4311 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3849 Biowin6 (MITI Non-Linear Model): 0.0855 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3360 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): 3.84E-006 Pa (2.88E-008 mm Hg) Log Koa (Koawin est ): 16.924 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.781 Octanol/air (Koa) model: 2.06E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.984 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 287.8032 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.758 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.185E+005 Log Koc: 5.503 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.838E-002 L/mol-sec Kb Half-Life at pH 8: 282.672 days Kb Half-Life at pH 7: 7.739 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.107 (BCF = 1280) log Kow used: 4.94 (estimated) Volatilization from Water: Henry LC: 2.54E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.496E+010 hours (1.873E+009 days) Half-Life from Model Lake : 4.905E+011 hours (2.044E+010 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 4.45e-006 0.892 1000 Water 6.38 1.44e+003 1000 Soil 76.5 2.88e+003 1000 Sediment 17.1 1.3e+004 0 Persistence Time: 3.43e+003 hr
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