Ethyl 2-amino-5-(diethylcarbamoyl)-4-methyl-3-thiophenecarboxylate
CCN(CC)C(=O)c1c(c(c(s1)N)C(=O)OCC)C
InChI=1S/C13H20N2O3S/c1-5-15(6-2)12(16)10-8(4)9(11(14)19-10)13(17)18-7-3/h5-7,14H2,1-4H3
CQFLXLZREFAIKV-UHFFFAOYSA-N
CSID:584206, http://www.chemspider.com/Chemical-Structure.584206.html (accessed 19:21, Mar 28, 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) = 1.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.11 (Adapted Stein & Brown method) Melting Pt (deg C): 175.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.02E-008 (Modified Grain method) Subcooled liquid VP: 2.54E-006 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): 811.7 log Kow used: 1.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3296.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.41E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.236E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.49 (KowWin est) Log Kaw used: -11.856 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.346 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8174 Biowin2 (Non-Linear Model) : 0.9880 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4469 (weeks-months) Biowin4 (Primary Survey Model) : 3.6949 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3697 Biowin6 (MITI Non-Linear Model): 0.1274 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3703 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): 0.000339 Pa (2.54E-006 mm Hg) Log Koa (Koawin est ): 13.346 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00886 Octanol/air (Koa) model: 5.45 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.242 Mackay model : 0.415 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.6716 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.139 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.329 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 72.39 Log Koc: 1.860 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 = 0.445 (BCF = 2.788) log Kow used: 1.49 (estimated) Volatilization from Water: Henry LC: 3.41E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.895E+010 hours (1.206E+009 days) Half-Life from Model Lake : 3.159E+011 hours (1.316E+010 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 5.57e-007 2.28 1000 Water 33.1 900 1000 Soil 66.8 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.19e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight