Try beta.chemspider
2-{1-[2-(4-Methoxyphenyl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-oxoethyl N-carbamoylleucinate
Cc1cc(c(n1CCc2ccc(cc2)OC)C)C(=O)COC(=O)C(CC(C)C)NC(=O)N
InChI=1S/C24H33N3O5/c1-15(2)12-21(26-24(25)30)23(29)32-14-22(28)20-13-16(3)27(17(20)4)11-10-18-6-8-19(31-5)9-7-18/h6-9,13,15,21H,10-12,14H2,1-5H3,(H3,25,26,30)
ORXBEZYGWLHDJG-UHFFFAOYSA-N
CSID:11006140, http://www.chemspider.com/Chemical-Structure.11006140.html (accessed 23:07, Apr 25, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.54 (Adapted Stein & Brown method) Melting Pt (deg C): 245.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-012 (Modified Grain method) Subcooled liquid VP: 4.3E-010 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): 0.2765 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2021 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.09E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.673E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -14.898 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.318 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0133 Biowin2 (Non-Linear Model) : 0.9868 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0540 (months ) Biowin4 (Primary Survey Model) : 3.2861 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1657 Biowin6 (MITI Non-Linear Model): 0.0311 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0409 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): 5.73E-008 Pa (4.3E-010 mm Hg) Log Koa (Koawin est ): 19.318 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 52.3 Octanol/air (Koa) model: 5.11E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 188.2645 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.682 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.599E+004 Log Koc: 4.415 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.372E-004 L/mol-sec Kb Half-Life at pH 8: 40.888 years Kb Half-Life at pH 7: 408.876 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.861 (BCF = 72.65) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 3.09E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.99E+013 hours (1.663E+012 days) Half-Life from Model Lake : 4.353E+014 hours (1.814E+013 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 4.7e-007 1.36 1000 Water 7.84 1.44e+003 1000 Soil 85.7 2.88e+003 1000 Sediment 6.42 1.3e+004 0 Persistence Time: 3.06e+003 hr
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