5-[5-(Ethoxycarbonyl)-2-oxooctahydropyrrolo[3,4-d]imidazol-4-yl]pentanoic acid
CCOC(=O)N1CC2C(C1CCCCC(=O)O)NC(=O)N2
InChI=1S/C13H21N3O5/c1-2-21-13(20)16-7-8-11(15-12(19)14-8)9(16)5-3-4-6-10(17)18/h8-9,11H,2-7H2,1H3,(H,17,18)(H2,14,15,19)
SCFMJTIPFVZARY-UHFFFAOYSA-N
CSID:4955897, http://www.chemspider.com/Chemical-Structure.4955897.html (accessed 19:35, Apr 19, 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) = 0.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.60 (Adapted Stein & Brown method) Melting Pt (deg C): 198.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.38E-009 (Modified Grain method) Subcooled liquid VP: 1.6E-007 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): 321.6 log Kow used: 0.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34368 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.61E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.915E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.32 (KowWin est) Log Kaw used: -17.831 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.151 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7573 Biowin2 (Non-Linear Model) : 0.6013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8556 (weeks ) Biowin4 (Primary Survey Model) : 3.9951 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2639 Biowin6 (MITI Non-Linear Model): 0.0726 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0716 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): 2.13E-005 Pa (1.6E-007 mm Hg) Log Koa (Koawin est ): 18.151 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.141 Octanol/air (Koa) model: 3.48E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.836 Mackay model : 0.918 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.4316 E-12 cm3/molecule-sec Half-Life = 0.241 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.889 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.877 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 57.32 Log Koc: 1.758 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.350E-024 L/mol-sec Kb Half-Life at pH 8: 6.555E+021 years Kb Half-Life at pH 7: 6.555E+022 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.32 (estimated) Volatilization from Water: Henry LC: 3.61E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.806E+016 hours (1.169E+015 days) Half-Life from Model Lake : 3.061E+017 hours (1.275E+016 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 6.97e-012 5.78 1000 Water 37.9 360 1000 Soil 62 720 1000 Sediment 0.0707 3.24e+003 0 Persistence Time: 586 hr
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