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Ethyl 4-carbamoyl-5-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-2-thiophenecarboxylate
CCOC(=O)c1c(c(c(s1)C)C(=O)N)NC2=NCCCCC2
InChI=1S/C15H21N3O3S/c1-3-21-15(20)13-12(11(14(16)19)9(2)22-13)18-10-7-5-4-6-8-17-10/h3-8H2,1-2H3,(H2,16,19)(H,17,18)
CWOLYEAWYFDDKD-UHFFFAOYSA-N
CSID:572386, http://www.chemspider.com/Chemical-Structure.572386.html (accessed 22:37, Apr 23, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.71 (Adapted Stein & Brown method) Melting Pt (deg C): 211.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.51E-010 (Modified Grain method) Subcooled liquid VP: 3.32E-008 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): 3.847 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 385.42 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.95E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.883E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -13.488 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.428 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7988 Biowin2 (Non-Linear Model) : 0.9793 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3607 (weeks-months) Biowin4 (Primary Survey Model) : 3.6386 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2526 Biowin6 (MITI Non-Linear Model): 0.0592 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8632 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): 4.43E-006 Pa (3.32E-008 mm Hg) Log Koa (Koawin est ): 17.428 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.678 Octanol/air (Koa) model: 6.58E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.961 Mackay model : 0.982 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.9963 E-12 cm3/molecule-sec Half-Life = 0.563 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.757 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 657.8 Log Koc: 2.818 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.335 (BCF = 216.3) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 7.95E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.324E+012 hours (5.518E+010 days) Half-Life from Model Lake : 1.445E+013 hours (6.02E+011 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 2.19e-007 13.5 1000 Water 11 900 1000 Soil 86.7 1.8e+003 1000 Sediment 2.26 8.1e+003 0 Persistence Time: 1.88e+003 hr
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