Try beta.chemspider
- Double-bond stereo
Methyl 2-{[(2E)-3-(4-propoxyphenyl)-2-propenoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CCCOc1ccc(cc1)/C=C/C(=O)Nc2c(c3c(s2)CCC3)C(=O)OC
InChI=1S/C21H23NO4S/c1-3-13-26-15-10-7-14(8-11-15)9-12-18(23)22-20-19(21(24)25-2)16-5-4-6-17(16)27-20/h7-12H,3-6,13H2,1-2H3,(H,22,23)/b12-9+
BLOUIRXPWPGFOO-FMIVXFBMSA-N
CSID:1277211, http://www.chemspider.com/Chemical-Structure.1277211.html (accessed 11:16, May 2, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.37 (Adapted Stein & Brown method) Melting Pt (deg C): 234.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.34E-012 (Modified Grain method) Subcooled liquid VP: 1.7E-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): 0.1176 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29531 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.79E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.028E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: -11.810 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.090 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1896 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2255 (months ) Biowin4 (Primary Survey Model) : 3.6660 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2842 Biowin6 (MITI Non-Linear Model): 0.0741 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3814 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): 2.27E-007 Pa (1.7E-009 mm Hg) Log Koa (Koawin est ): 17.090 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.2 Octanol/air (Koa) model: 3.02E+004 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 = 232.7765 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 235.4365 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.551 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.545 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 1.143E+004 Log Koc: 4.058 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 = 3.362 (BCF = 2302) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 3.79E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.033E+010 hours (1.264E+009 days) Half-Life from Model Lake : 3.309E+011 hours (1.379E+010 days) Removal In Wastewater Treatment: Total removal: 84.79 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.07 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 0.000107 1.06 1000 Water 5 1.44e+003 1000 Soil 67.3 2.88e+003 1000 Sediment 27.7 1.3e+004 0 Persistence Time: 3.89e+003 hr
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