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Ethyl 2-[(cyclopropylcarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CCOC(=O)c1c2c(sc1NC(=O)C3CC3)CCC2
InChI=1S/C14H17NO3S/c1-2-18-14(17)11-9-4-3-5-10(9)19-13(11)15-12(16)8-6-7-8/h8H,2-7H2,1H3,(H,15,16)
JQEOBUVKUIAAAF-UHFFFAOYSA-N
CSID:825265, http://www.chemspider.com/Chemical-Structure.825265.html (accessed 15:28, Apr 24, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.96 (Adapted Stein & Brown method) Melting Pt (deg C): 183.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-008 (Modified Grain method) Subcooled liquid VP: 9.76E-007 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): 16.07 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 89.769 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.941E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -9.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.707 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1082 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5181 (weeks-months) Biowin4 (Primary Survey Model) : 3.7420 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3615 Biowin6 (MITI Non-Linear Model): 0.1935 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1777 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): 0.00013 Pa (9.76E-007 mm Hg) Log Koa (Koawin est ): 12.707 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0231 Octanol/air (Koa) model: 1.25 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.454 Mackay model : 0.648 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.6497 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.017 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.551 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 416.5 Log Koc: 2.620 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.007 (BCF = 101.7) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 1.59E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.155E+007 hours (2.564E+006 days) Half-Life from Model Lake : 6.714E+008 hours (2.798E+007 days) Removal In Wastewater Treatment: Total removal: 13.49 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.31 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 0.00025 4.03 1000 Water 11.6 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.88 8.1e+003 0 Persistence Time: 1.84e+003 hr
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