Try beta.chemspider
2-Methyl-2-propanyl [3-(benzyloxy)-1-{[2-(1H-indol-3-yl)ethyl]amino}-1-oxo-2-butanyl]carbamate
CC(C(C(=O)NCCc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C)OCc3ccccc3
InChI=1S/C26H33N3O4/c1-18(32-17-19-10-6-5-7-11-19)23(29-25(31)33-26(2,3)4)24(30)27-15-14-20-16-28-22-13-9-8-12-21(20)22/h5-13,16,18,23,28H,14-15,17H2,1-4H3,(H,27,30)(H,29,31)
QDCNTRWYGPIPIJ-UHFFFAOYSA-N
CSID:2389239, http://www.chemspider.com/Chemical-Structure.2389239.html (accessed 09:41, May 18, 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) = 3.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 623.26 (Adapted Stein & Brown method) Melting Pt (deg C): 270.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.66E-014 (Modified Grain method) Subcooled liquid VP: 1.81E-011 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): 0.7847 log Kow used: 3.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0174 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.29E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.771E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.83 (KowWin est) Log Kaw used: -14.590 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.420 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4737 Biowin2 (Non-Linear Model) : 0.0773 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8267 (months ) Biowin4 (Primary Survey Model) : 3.3685 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5585 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8125 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): 2.41E-009 Pa (1.81E-011 mm Hg) Log Koa (Koawin est ): 18.420 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E+003 Octanol/air (Koa) model: 6.46E+005 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 = 284.8456 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.036 Min 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 : 4.329E+005 Log Koc: 5.636 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.061E-006 L/mol-sec Kb Half-Life at pH 8: 2.070E+004 years Kb Half-Life at pH 7: 2.070E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.247 (BCF = 176.6) log Kow used: 3.83 (estimated) Volatilization from Water: Henry LC: 6.29E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.978E+013 hours (8.242E+011 days) Half-Life from Model Lake : 2.158E+014 hours (8.991E+012 days) Removal In Wastewater Treatment: Total removal: 22.95 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.69 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 2.74e-005 0.901 1000 Water 8.71 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.72 1.3e+004 0 Persistence Time: 2.89e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight