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Ethyl 2-amino-5-({1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanyl-2-propanyl}amino)-5-oxopentanoate
O=C(NCC(=O)OCC)C(NC(=O)CCC(C(=O)OCC)N)CS
InChI=1S/C14H25N3O6S/c1-3-22-12(19)7-16-13(20)10(8-24)17-11(18)6-5-9(15)14(21)23-4-2/h9-10,24H,3-8,15H2,1-2H3,(H,16,20)(H,17,18)
IYXATRBAHYMOQL-UHFFFAOYSA-N
CSID:8126506, http://www.chemspider.com/Chemical-Structure.8126506.html (accessed 05:36, Jun 1, 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) = -1.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.84 (Adapted Stein & Brown method) Melting Pt (deg C): 235.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.81E-012 (Modified Grain method) Subcooled liquid VP: 1.47E-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): 2474 log Kow used: -1.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.79E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.510E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.16 (KowWin est) Log Kaw used: -15.444 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.284 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4970 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5925 (weeks-months) Biowin4 (Primary Survey Model) : 4.2355 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8009 Biowin6 (MITI Non-Linear Model): 0.6963 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1136 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): 1.96E-007 Pa (1.47E-009 mm Hg) Log Koa (Koawin est ): 14.284 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.3 Octanol/air (Koa) model: 47.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.9817 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.097 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 110.9 Log Koc: 2.045 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.112E-001 L/mol-sec Kb Half-Life at pH 8: 37.990 days Kb Half-Life at pH 7: 1.040 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.16 (estimated) Volatilization from Water: Henry LC: 8.79E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.27E+014 hours (5.291E+012 days) Half-Life from Model Lake : 1.385E+015 hours (5.772E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.17e-007 2.19 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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