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Isopropyl 2-[(4-chlorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methyl-3-thiophenecarboxylate
CCN(CC)C(=O)c1c(c(c(s1)NC(=O)c2ccc(cc2)Cl)C(=O)OC(C)C)C
InChI=1S/C21H25ClN2O4S/c1-6-24(7-2)20(26)17-13(5)16(21(27)28-12(3)4)19(29-17)23-18(25)14-8-10-15(22)11-9-14/h8-12H,6-7H2,1-5H3,(H,23,25)
VABHHUOOYMBGFD-UHFFFAOYSA-N
CSID:1027079, http://www.chemspider.com/Chemical-Structure.1027079.html (accessed 01:53, Apr 27, 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.83 (Adapted Stein & Brown method) Melting Pt (deg C): 256.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.19E-013 (Modified Grain method) Subcooled liquid VP: 1.07E-010 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): 0.4913 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.48529 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.41E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.733E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -11.856 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.026 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0063 Biowin2 (Non-Linear Model) : 0.9921 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9839 (months ) Biowin4 (Primary Survey Model) : 3.6233 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1395 Biowin6 (MITI Non-Linear Model): 0.0114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7157 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): 1.43E-008 Pa (1.07E-010 mm Hg) Log Koa (Koawin est ): 16.026 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 210 Octanol/air (Koa) model: 2.61E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.4029 E-12 cm3/molecule-sec Half-Life = 0.190 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.276 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1470 Log Koc: 3.167 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.838E-002 L/mol-sec Kb Half-Life at pH 8: 282.672 days Kb Half-Life at pH 7: 7.739 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.514 (BCF = 326.2) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 3.41E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.589E+010 hours (1.495E+009 days) Half-Life from Model Lake : 3.915E+011 hours (1.631E+010 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 0.00222 4.55 1000 Water 8.35 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 3.78 1.3e+004 0 Persistence Time: 2.93e+003 hr
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