Ethyl 4-[3-(heptylamino)-2,5-dioxo-1-pyrrolidinyl]benzoate
CCCCCCCNC1CC(=O)N(C1=O)c2ccc(cc2)C(=O)OCC
InChI=1S/C20H28N2O4/c1-3-5-6-7-8-13-21-17-14-18(23)22(19(17)24)16-11-9-15(10-12-16)20(25)26-4-2/h9-12,17,21H,3-8,13-14H2,1-2H3
KKOFMYNHUDLHJO-UHFFFAOYSA-N
CSID:2157424, http://www.chemspider.com/Chemical-Structure.2157424.html (accessed 09:33, Mar 31, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.13 (Adapted Stein & Brown method) Melting Pt (deg C): 234.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-011 (Modified Grain method) Subcooled liquid VP: 1.83E-009 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): 23.87 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 55.925 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.75E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.027E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (KowWin est) Log Kaw used: -8.949 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.699 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0124 Biowin2 (Non-Linear Model) : 0.9928 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8656 (weeks ) Biowin4 (Primary Survey Model) : 3.8690 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4286 Biowin6 (MITI Non-Linear Model): 0.1105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4280 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): 2.44E-007 Pa (1.83E-009 mm Hg) Log Koa (Koawin est ): 11.699 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.3 Octanol/air (Koa) model: 0.123 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.908 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.8509 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.053 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2265 Log Koc: 3.355 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.327E-001 L/mol-sec Kb Half-Life at pH 8: 60.434 days Kb Half-Life at pH 7: 1.655 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.420 (BCF = 26.28) log Kow used: 2.75 (estimated) Volatilization from Water: Henry LC: 2.75E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.042E+007 hours (1.684E+006 days) Half-Life from Model Lake : 4.41E+008 hours (1.837E+007 days) Removal In Wastewater Treatment: Total removal: 4.05 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.94 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 0.125 2.11 1000 Water 22.6 360 1000 Soil 77.1 720 1000 Sediment 0.24 3.24e+003 0 Persistence Time: 548 hr
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