Try beta.chemspider
- 1 of 1 defined stereocentres
Methyl (6S)-6-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
C[C@H]1CCc2c(sc(c2C(=O)OC)NC(=O)c3cc(c(c(c3)OC)OC)OC)C1
InChI=1S/C21H25NO6S/c1-11-6-7-13-16(8-11)29-20(17(13)21(24)28-5)22-19(23)12-9-14(25-2)18(27-4)15(10-12)26-3/h9-11H,6-8H2,1-5H3,(H,22,23)/t11-/m0/s1
PTEQFTYWFMDNQQ-NSHDSACASA-N
CSID:953219, http://www.chemspider.com/Chemical-Structure.953219.html (accessed 11:43, May 13, 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) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.67 (Adapted Stein & Brown method) Melting Pt (deg C): 240.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.57E-012 (Modified Grain method) Subcooled liquid VP: 7.74E-010 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): 0.8235 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.6794 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.393E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -11.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.233 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3279 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1838 (months ) Biowin4 (Primary Survey Model) : 3.9083 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6103 Biowin6 (MITI Non-Linear Model): 0.2031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0648 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): 1.03E-007 Pa (7.74E-010 mm Hg) Log Koa (Koawin est ): 15.233 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29.1 Octanol/air (Koa) model: 420 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.3233 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.593 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8539 Log Koc: 3.931 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.410 (BCF = 257) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 1.57E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.638E+009 hours (3.183E+008 days) Half-Life from Model Lake : 8.332E+010 hours (3.472E+009 days) Removal In Wastewater Treatment: Total removal: 31.92 percent Total biodegradation: 0.34 percent Total sludge adsorption: 31.59 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 0.00127 0.894 1000 Water 8.69 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 2.87 1.3e+004 0 Persistence Time: 2.83e+003 hr
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