Try beta.chemspider
Methyl 2-{[(3,5-dimethylphenoxy)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
Cc1cc(cc(c1)OCC(=O)Nc2c(c3c(s2)CCC3)C(=O)OC)C
InChI=1S/C19H21NO4S/c1-11-7-12(2)9-13(8-11)24-10-16(21)20-18-17(19(22)23-3)14-5-4-6-15(14)25-18/h7-9H,4-6,10H2,1-3H3,(H,20,21)
KLBQVJJMCHCFDJ-UHFFFAOYSA-N
CSID:848164, http://www.chemspider.com/Chemical-Structure.848164.html (accessed 07:19, Jun 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) = 5.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.58 (Adapted Stein & Brown method) Melting Pt (deg C): 222.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.4E-011 (Modified Grain method) Subcooled liquid VP: 8.25E-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): 0.2634 log Kow used: 5.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5162 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.75E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.149E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.05 (KowWin est) Log Kaw used: -10.629 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.679 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3113 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1333 (months ) Biowin4 (Primary Survey Model) : 3.5665 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3741 Biowin6 (MITI Non-Linear Model): 0.1437 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8289 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): 1.1E-006 Pa (8.25E-009 mm Hg) Log Koa (Koawin est ): 15.679 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.73 Octanol/air (Koa) model: 1.17E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 207.1375 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.620 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2817 Log Koc: 3.450 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.190 (BCF = 1548) log Kow used: 5.05 (estimated) Volatilization from Water: Henry LC: 5.75E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.93E+009 hours (8.044E+007 days) Half-Life from Model Lake : 2.106E+010 hours (8.775E+008 days) Removal In Wastewater Treatment: Total removal: 79.23 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.54 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 0.000344 1.24 1000 Water 5.99 1.44e+003 1000 Soil 73.6 2.88e+003 1000 Sediment 20.4 1.3e+004 0 Persistence Time: 3.54e+003 hr
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