Ethyl 2-[(cyclopropylcarbonyl)amino]-5-ethyl-3-thiophenecarboxylate
CCc1cc(c(s1)NC(=O)C2CC2)C(=O)OCC
InChI=1S/C13H17NO3S/c1-3-9-7-10(13(16)17-4-2)12(18-9)14-11(15)8-5-6-8/h7-8H,3-6H2,1-2H3,(H,14,15)
FHAOLQDTLWBADQ-UHFFFAOYSA-N
CSID:572819, http://www.chemspider.com/Chemical-Structure.572819.html (accessed 08:33, Apr 19, 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) = 3.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.02 (Adapted Stein & Brown method) Melting Pt (deg C): 175.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.97E-008 (Modified Grain method) Subcooled liquid VP: 2.55E-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): 44.23 log Kow used: 3.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 187.22 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.26E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.543E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.08 (KowWin est) Log Kaw used: -8.875 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.955 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0593 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6195 (weeks-months) Biowin4 (Primary Survey Model) : 3.8279 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4418 Biowin6 (MITI Non-Linear Model): 0.2587 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1109 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): 0.00034 Pa (2.55E-006 mm Hg) Log Koa (Koawin est ): 11.955 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00882 Octanol/air (Koa) model: 0.221 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.242 Mackay model : 0.414 Octanol/air (Koa) model: 0.947 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.7859 E-12 cm3/molecule-sec Half-Life = 1.849 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.184 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.328 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 212.1 Log Koc: 2.326 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 = 1.672 (BCF = 47.02) log Kow used: 3.08 (estimated) Volatilization from Water: Henry LC: 3.26E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.937E+007 hours (1.224E+006 days) Half-Life from Model Lake : 3.204E+008 hours (1.335E+007 days) Removal In Wastewater Treatment: Total removal: 6.43 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.30 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 0.000352 44.4 1000 Water 12.6 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.342 8.1e+003 0 Persistence Time: 1.79e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight