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2-Methyl-2-propanyl 6-methyl-5,6-dihydro-4H-thieno[3,2-b]pyrrole-4-carboxylate
O=C(OC(C)(C)C)N2c1c(scc1)C(C2)C
InChI=1S/C12H17NO2S/c1-8-7-13(9-5-6-16-10(8)9)11(14)15-12(2,3)4/h5-6,8H,7H2,1-4H3
HTTMCRXDPANXHR-UHFFFAOYSA-N
CSID:8713357, http://www.chemspider.com/Chemical-Structure.8713357.html (accessed 18:32, Aug 8, 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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 308.57 (Adapted Stein & Brown method) Melting Pt (deg C): 101.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000223 (Modified Grain method) Subcooled liquid VP: 0.00124 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): 58.06 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 224.89 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.60E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.210E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -5.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.962 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5292 Biowin2 (Non-Linear Model) : 0.2491 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4114 (weeks-months) Biowin4 (Primary Survey Model) : 3.5426 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0705 Biowin6 (MITI Non-Linear Model): 0.0348 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0440 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): 0.165 Pa (0.00124 mm Hg) Log Koa (Koawin est ): 8.962 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.81E-005 Octanol/air (Koa) model: 0.000225 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000655 Mackay model : 0.00145 Octanol/air (Koa) model: 0.0177 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.1506 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.105 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs Fraction sorbed to airborne particulates (phi): 0.00105 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1145 Log Koc: 3.059 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.101E-020 L/mol-sec Kb Half-Life at pH 8: 1.994E+018 years Kb Half-Life at pH 7: 1.994E+019 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.706 (BCF = 50.85) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 3.6E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.516E+004 hours (1048 days) Half-Life from Model Lake : 2.746E+005 hours (1.144E+004 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 0.0679 2 1000 Water 17.4 900 1000 Soil 82 1.8e+003 1000 Sediment 0.532 8.1e+003 0 Persistence Time: 1.15e+003 hr
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