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Isopropyl 4-{2-hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}-1H-indole-2-carboxylate
CC(C)OC(=O)c1cc2c([nH]1)cccc2OCC(CNC(C)(C)C)O
InChI=1S/C19H28N2O4/c1-12(2)25-18(23)16-9-14-15(21-16)7-6-8-17(14)24-11-13(22)10-20-19(3,4)5/h6-9,12-13,20-22H,10-11H2,1-5H3
SJYFDORQYYEJLB-UHFFFAOYSA-N
CSID:168304, http://www.chemspider.com/Chemical-Structure.168304.html (accessed 15:13, 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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.96 (Adapted Stein & Brown method) Melting Pt (deg C): 197.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-011 (Modified Grain method) Subcooled liquid VP: 1.42E-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): 331.3 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3285.7 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 : 2.03E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.045E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -15.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.761 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0164 Biowin2 (Non-Linear Model) : 0.9926 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4835 (weeks-months) Biowin4 (Primary Survey Model) : 3.6704 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5089 Biowin6 (MITI Non-Linear Model): 0.1964 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1025 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): 1.89E-007 Pa (1.42E-009 mm Hg) Log Koa (Koawin est ): 17.761 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.8 Octanol/air (Koa) model: 1.42E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 295.0448 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.101 Min 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 : 1259 Log Koc: 3.100 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 = 0.714 (BCF = 5.177) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 2.03E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.384E+013 hours (2.243E+012 days) Half-Life from Model Lake : 5.873E+014 hours (2.447E+013 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 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 1.32e-007 0.87 1000 Water 14.5 900 1000 Soil 85.3 1.8e+003 1000 Sediment 0.168 8.1e+003 0 Persistence Time: 1.71e+003 hr
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