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Methyl 2-{[4-(2-methyl-2-propanyl)benzoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CC(C)(C)c1ccc(cc1)C(=O)Nc2c(c3c(s2)CCC3)C(=O)OC
InChI=1S/C20H23NO3S/c1-20(2,3)13-10-8-12(9-11-13)17(22)21-18-16(19(23)24-4)14-6-5-7-15(14)25-18/h8-11H,5-7H2,1-4H3,(H,21,22)
WZMFQGOOHMUOTQ-UHFFFAOYSA-N
CSID:864692, http://www.chemspider.com/Chemical-Structure.864692.html (accessed 06:20, Jun 13, 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) = 5.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.54 (Adapted Stein & Brown method) Melting Pt (deg C): 216.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-010 (Modified Grain method) Subcooled liquid VP: 1.67E-008 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): 0.07023 log Kow used: 5.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18659 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.87E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.011E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.74 (KowWin est) Log Kaw used: -9.492 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.232 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8871 Biowin2 (Non-Linear Model) : 0.9842 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1334 (months ) Biowin4 (Primary Survey Model) : 3.4759 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1295 Biowin6 (MITI Non-Linear Model): 0.0288 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9578 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): 2.23E-006 Pa (1.67E-008 mm Hg) Log Koa (Koawin est ): 15.232 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.35 Octanol/air (Koa) model: 419 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.0348 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.944 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4130 Log Koc: 3.616 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 = 3.718 (BCF = 5228) log Kow used: 5.74 (estimated) Volatilization from Water: Henry LC: 7.87E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.407E+008 hours (5.861E+006 days) Half-Life from Model Lake : 1.534E+009 hours (6.393E+007 days) Removal In Wastewater Treatment: Total removal: 90.65 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.89 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 0.00167 3.89 1000 Water 3.18 1.44e+003 1000 Soil 54.9 2.88e+003 1000 Sediment 42 1.3e+004 0 Persistence Time: 4.69e+003 hr
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