Try beta.chemspider
Ethyl 2-[(cyclobutylcarbonyl)amino]-4-(3,4-dimethylphenyl)-3-thiophenecarboxylate
CCOC(=O)c1c(csc1NC(=O)C2CCC2)c3ccc(c(c3)C)C
InChI=1S/C20H23NO3S/c1-4-24-20(23)17-16(15-9-8-12(2)13(3)10-15)11-25-19(17)21-18(22)14-6-5-7-14/h8-11,14H,4-7H2,1-3H3,(H,21,22)
UOEMTZHKZQDQRF-UHFFFAOYSA-N
CSID:862868, http://www.chemspider.com/Chemical-Structure.862868.html (accessed 00:22, May 17, 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.92 (Adapted Stein & Brown method) Melting Pt (deg C): 227.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.84E-011 (Modified Grain method) Subcooled liquid VP: 4.23E-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): 0.1386 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.45287 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.77E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.638E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -9.946 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.336 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0710 Biowin2 (Non-Linear Model) : 0.9972 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3455 (weeks-months) Biowin4 (Primary Survey Model) : 3.6293 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3563 Biowin6 (MITI Non-Linear Model): 0.0880 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0594 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): 5.64E-007 Pa (4.23E-009 mm Hg) Log Koa (Koawin est ): 15.336 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.32 Octanol/air (Koa) model: 532 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.0947 E-12 cm3/molecule-sec Half-Life = 0.560 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.722 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.29E+004 Log Koc: 4.111 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 = 3.452 (BCF = 2831) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 2.77E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.996E+008 hours (1.665E+007 days) Half-Life from Model Lake : 4.36E+009 hours (1.816E+008 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.99 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 0.00444 13.4 1000 Water 6.08 900 1000 Soil 62.5 1.8e+003 1000 Sediment 31.4 8.1e+003 0 Persistence Time: 2.6e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight