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Methyl 5-(diethylcarbamoyl)-4-methyl-2-({[1-(tetrahydro-2-furanyl)ethyl]carbamothioyl}amino)-3-thiophenecarboxylate
CCN(CC)C(=O)c1c(c(c(s1)NC(=S)NC(C)C2CCCO2)C(=O)OC)C
InChI=1S/C19H29N3O4S2/c1-6-22(7-2)17(23)15-11(3)14(18(24)25-5)16(28-15)21-19(27)20-12(4)13-9-8-10-26-13/h12-13H,6-10H2,1-5H3,(H2,20,21,27)
CFLYHGGFLAMILV-UHFFFAOYSA-N
CSID:2226951, http://www.chemspider.com/Chemical-Structure.2226951.html (accessed 05:14, 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) = 2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.66 (Adapted Stein & Brown method) Melting Pt (deg C): 232.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-011 (Modified Grain method) Subcooled liquid VP: 2.25E-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): 23.41 log Kow used: 2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.795 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.21E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.148E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.28 (KowWin est) Log Kaw used: -15.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.952 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8458 Biowin2 (Non-Linear Model) : 0.9720 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2025 (months ) Biowin4 (Primary Survey Model) : 3.7924 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2014 Biowin6 (MITI Non-Linear Model): 0.0183 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5096 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): 3E-007 Pa (2.25E-009 mm Hg) Log Koa (Koawin est ): 17.952 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10 Octanol/air (Koa) model: 2.2E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 162.7378 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.789 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 : 48.9 Log Koc: 1.689 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.054 (BCF = 11.31) log Kow used: 2.28 (estimated) Volatilization from Water: Henry LC: 5.21E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.324E+014 hours (9.682E+012 days) Half-Life from Model Lake : 2.535E+015 hours (1.056E+014 days) Removal In Wastewater Treatment: Total removal: 2.60 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.51 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 2e-008 1.58 1000 Water 17.8 1.44e+003 1000 Soil 82.1 2.88e+003 1000 Sediment 0.104 1.3e+004 0 Persistence Time: 2.17e+003 hr
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