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Ethyl 2-[(phenoxycarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CCOC(=O)c1c2c(sc1NC(=O)Oc3ccccc3)CCC2
InChI=1S/C17H17NO4S/c1-2-21-16(19)14-12-9-6-10-13(12)23-15(14)18-17(20)22-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,18,20)
RSWMHRCFYRXRCI-UHFFFAOYSA-N
CSID:603612, http://www.chemspider.com/Chemical-Structure.603612.html (accessed 07:34, Jun 18, 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) = 4.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.19 (Adapted Stein & Brown method) Melting Pt (deg C): 157.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-007 (Modified Grain method) Subcooled liquid VP: 2.67E-006 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): 0.9674 log Kow used: 4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4453 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.364E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.59 (KowWin est) Log Kaw used: -8.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.552 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0809 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4327 (weeks-months) Biowin4 (Primary Survey Model) : 3.6600 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0258 Biowin6 (MITI Non-Linear Model): 0.0415 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3318 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): 0.000356 Pa (2.67E-006 mm Hg) Log Koa (Koawin est ): 13.552 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00843 Octanol/air (Koa) model: 8.75 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.233 Mackay model : 0.403 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.0365 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.629 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.318 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 304.1 Log Koc: 2.483 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.485E+002 L/mol-sec Kb Half-Life at pH 8: 46.492 minutes Kb Half-Life at pH 7: 7.749 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.833 (BCF = 680.5) log Kow used: 4.59 (estimated) Volatilization from Water: Henry LC: 2.67E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.992E+007 hours (1.663E+006 days) Half-Life from Model Lake : 4.355E+008 hours (1.814E+007 days) Removal In Wastewater Treatment: Total removal: 60.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.11 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 0.000246 1.26 1000 Water 9.78 900 1000 Soil 81.2 1.8e+003 1000 Sediment 9 8.1e+003 0 Persistence Time: 2.01e+003 hr
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