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N-Cyclopentyl-N~2~-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-3-pyrrolidinyl]carbonyl}leucinamide
CC(C)CC(C(=O)NC1CCCC1)NC(=O)C2CC(=O)N(C2)c3ccc4c(c3)OCCO4
InChI=1S/C24H33N3O5/c1-15(2)11-19(24(30)25-17-5-3-4-6-17)26-23(29)16-12-22(28)27(14-16)18-7-8-20-21(13-18)32-10-9-31-20/h7-8,13,15-17,19H,3-6,9-12,14H2,1-2H3,(H,25,30)(H,26,29)
DMEAUVULQLZZBU-UHFFFAOYSA-N
CSID:4083738, http://www.chemspider.com/Chemical-Structure.4083738.html (accessed 16:52, May 4, 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) = 0.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 685.04 (Adapted Stein & Brown method) Melting Pt (deg C): 299.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.68E-016 (Modified Grain method) Subcooled liquid VP: 4.19E-013 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): 257.8 log Kow used: 0.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.6877e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.51E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.331E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.94 (KowWin est) Log Kaw used: -15.989 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.929 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4721 Biowin2 (Non-Linear Model) : 0.1116 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0390 (months ) Biowin4 (Primary Survey Model) : 3.8046 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0744 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9487 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): 5.59E-011 Pa (4.19E-013 mm Hg) Log Koa (Koawin est ): 16.929 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.37E+004 Octanol/air (Koa) model: 2.08E+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 = 298.3246 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.815 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs 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 : 1779 Log Koc: 3.250 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.94 (estimated) Volatilization from Water: Henry LC: 2.51E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.913E+014 hours (2.047E+013 days) Half-Life from Model Lake : 5.359E+015 hours (2.233E+014 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.000128 0.74 1000 Water 44 1.44e+003 1000 Soil 56 2.88e+003 1000 Sediment 0.0929 1.3e+004 0 Persistence Time: 1.27e+003 hr
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