Try beta.chemspider
Isopropyl 4-(4-isopropylphenyl)-5-methyl-2-[(4,5,6,7-tetrahydro-1-benzothiophen-3-ylcarbonyl)amino]-3-thiophenecarboxylate
Cc1c(c(c(s1)NC(=O)c2csc3c2CCCC3)C(=O)OC(C)C)c4ccc(cc4)C(C)C
InChI=1S/C27H31NO3S2/c1-15(2)18-10-12-19(13-11-18)23-17(5)33-26(24(23)27(30)31-16(3)4)28-25(29)21-14-32-22-9-7-6-8-20(21)22/h10-16H,6-9H2,1-5H3,(H,28,29)
MZNFIESGZDKVBU-UHFFFAOYSA-N
CSID:1391834, http://www.chemspider.com/Chemical-Structure.1391834.html (accessed 00:03, Jul 6, 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) = 8.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.97 (Adapted Stein & Brown method) Melting Pt (deg C): 280.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.8E-015 (Modified Grain method) Subcooled liquid VP: 4.57E-012 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): 2.776e-005 log Kow used: 8.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00010929 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.39E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.552E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.82 (KowWin est) Log Kaw used: -10.583 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.403 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1212 Biowin2 (Non-Linear Model) : 0.9948 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9213 (months ) Biowin4 (Primary Survey Model) : 3.3131 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2986 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4580 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): 6.09E-010 Pa (4.57E-012 mm Hg) Log Koa (Koawin est ): 19.403 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.92E+003 Octanol/air (Koa) model: 6.21E+006 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 = 124.1860 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.034 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 : 5.196E+005 Log Koc: 5.716 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 = 2.322 (BCF = 210) log Kow used: 8.82 (estimated) Volatilization from Water: Henry LC: 6.39E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.011E+009 hours (8.379E+007 days) Half-Life from Model Lake : 2.194E+010 hours (9.14E+008 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0179 2.07 1000 Water 1.36 1.44e+003 1000 Soil 31.3 2.88e+003 1000 Sediment 67.3 1.3e+004 0 Persistence Time: 4.84e+003 hr
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