Try beta.chemspider
N-(3,5-Dimethylphenyl)-Nalpha-(isobutoxycarbonyl)tryptophanamide
Cc1cc(cc(c1)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)OCC(C)C)C
InChI=1S/C24H29N3O3/c1-15(2)14-30-24(29)27-22(12-18-13-25-21-8-6-5-7-20(18)21)23(28)26-19-10-16(3)9-17(4)11-19/h5-11,13,15,22,25H,12,14H2,1-4H3,(H,26,28)(H,27,29)
VWPVSRJYAVLWPM-UHFFFAOYSA-N
CSID:2909826, http://www.chemspider.com/Chemical-Structure.2909826.html (accessed 10:26, May 13, 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) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.58 (Adapted Stein & Brown method) Melting Pt (deg C): 259.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-013 (Modified Grain method) Subcooled liquid VP: 7.56E-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): 0.1782 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13494 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.289E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -12.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.224 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0072 Biowin2 (Non-Linear Model) : 0.9343 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9731 (months ) Biowin4 (Primary Survey Model) : 3.4533 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3752 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8254 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): 1.01E-008 Pa (7.56E-011 mm Hg) Log Koa (Koawin est ): 17.224 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 298 Octanol/air (Koa) model: 4.11E+004 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 = 312.8934 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.613 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 : 3.135E+005 Log Koc: 5.496 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.076 (BCF = 1193) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 1.16E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.019E+011 hours (4.245E+009 days) Half-Life from Model Lake : 1.112E+012 hours (4.631E+010 days) Removal In Wastewater Treatment: Total removal: 74.28 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.63 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 0.000922 0.82 1000 Water 6.68 1.44e+003 1000 Soil 76.9 2.88e+003 1000 Sediment 16.4 1.3e+004 0 Persistence Time: 3.29e+003 hr
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