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Propyl 2-[(2-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CCCOC(=O)c1c2c(sc1NC(=O)c3ccccc3OC)CCCCC2
InChI=1S/C21H25NO4S/c1-3-13-26-21(24)18-15-10-5-4-6-12-17(15)27-20(18)22-19(23)14-9-7-8-11-16(14)25-2/h7-9,11H,3-6,10,12-13H2,1-2H3,(H,22,23)
MUOSBKGHUJGHSD-UHFFFAOYSA-N
CSID:1379753, http://www.chemspider.com/Chemical-Structure.1379753.html (accessed 12:00, 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) = 5.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.92 (Adapted Stein & Brown method) Melting Pt (deg C): 234.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-011 (Modified Grain method) Subcooled liquid VP: 1.85E-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): 0.03524 log Kow used: 5.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.09729 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.60E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.505E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.87 (KowWin est) Log Kaw used: -10.640 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.510 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1886 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2210 (months ) Biowin4 (Primary Survey Model) : 3.6631 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3052 Biowin6 (MITI Non-Linear Model): 0.1027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4744 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): 2.47E-007 Pa (1.85E-009 mm Hg) Log Koa (Koawin est ): 16.510 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.2 Octanol/air (Koa) model: 7.94E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.5134 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.434 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4866 Log Koc: 3.687 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec Kb Half-Life at pH 8: 250.370 days Kb Half-Life at pH 7: 6.855 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.823 (BCF = 6651) log Kow used: 5.87 (estimated) Volatilization from Water: Henry LC: 5.6E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.058E+009 hours (8.575E+007 days) Half-Life from Model Lake : 2.245E+010 hours (9.355E+008 days) Removal In Wastewater Treatment: Total removal: 91.51 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.75 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 0.00109 2.87 1000 Water 2.76 1.44e+003 1000 Soil 52.2 2.88e+003 1000 Sediment 45 1.3e+004 0 Persistence Time: 4.94e+003 hr
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