- Double-bond stereo
Ethyl N-benzyl-N-({methyl[({(Z)-[1-(methylsulfanyl)ethylidene]amino}oxy)carbonyl]amino}sulfanyl)-beta-alaninate
CCOC(=O)CCN(Cc1ccccc1)SN(C)C(=O)O/N=C(/C)\SC
InChI=1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14-
GMAUQNJOSOMMHI-JXAWBTAJSA-N
CSID:7850539, http://www.chemspider.com/Chemical-Structure.7850539.html (accessed 07:16, Jun 8, 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) = 3.16 Log Kow (Exper. database match) = 3.43 Exper. Ref: Tomlin,C (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.42 (Adapted Stein & Brown method) Melting Pt (deg C): 117.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-007 (Modified Grain method) MP (exp database): 47 deg C VP (exp database): 3.50E-08 mm Hg at 25 deg C Subcooled liquid VP: 5.78E-008 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.629 log Kow used: 3.43 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 20 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 62.524 mg/L Wat Sol (Exper. database match) = 20.00 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-013 atm-m3/mole Group Method: Incomplete Exper Database: 9.20E-10 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.897E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.43 (exp database) Log Kaw used: -7.425 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.855 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8596 Biowin2 (Non-Linear Model) : 0.9614 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4785 (weeks-months) Biowin4 (Primary Survey Model) : 3.5052 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0026 Biowin6 (MITI Non-Linear Model): 0.0088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5013 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): 7.71E-006 Pa (5.78E-008 mm Hg) Log Koa (Koawin est ): 10.855 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.389 Octanol/air (Koa) model: 0.0176 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.934 Mackay model : 0.969 Octanol/air (Koa) model: 0.584 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.8812 E-12 cm3/molecule-sec Half-Life = 0.325 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.904 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4415 Log Koc: 3.645 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.821E-002 L/mol-sec Kb Half-Life at pH 8: 137.810 days Kb Half-Life at pH 7: 3.773 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.941 (BCF = 87.32) log Kow used: 3.43 (expkow database) Volatilization from Water: Henry LC: 9.2E-010 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.272E+006 hours (5.3E+004 days) Half-Life from Model Lake : 1.388E+007 hours (5.782E+005 days) Removal In Wastewater Treatment: Total removal: 11.53 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.36 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 0.00929 7.81 1000 Water 11.9 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.731 8.1e+003 0 Persistence Time: 1.8e+003 hr
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