Try beta.chemspider
2-(Benzoylamino)-N-(2,3-dihydroxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
c1ccc(cc1)C(=O)Nc2c(c3c(s2)CCCC3)C(=O)NCC(CO)O
InChI=1S/C19H22N2O4S/c22-11-13(23)10-20-18(25)16-14-8-4-5-9-15(14)26-19(16)21-17(24)12-6-2-1-3-7-12/h1-3,6-7,13,22-23H,4-5,8-11H2,(H,20,25)(H,21,24)
RJOHCXAUJFMLPZ-UHFFFAOYSA-N
CSID:2108539, http://www.chemspider.com/Chemical-Structure.2108539.html (accessed 11:38, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.83 (Adapted Stein & Brown method) Melting Pt (deg C): 285.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.69E-019 (Modified Grain method) Subcooled liquid VP: 5.14E-016 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): 73.48 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1849.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.12E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.486E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -16.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.142 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5445 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4555 (weeks-months) Biowin4 (Primary Survey Model) : 3.8451 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1910 Biowin6 (MITI Non-Linear Model): 0.0511 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8906 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): 6.85E-014 Pa (5.14E-016 mm Hg) Log Koa (Koawin est ): 18.142 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.38E+007 Octanol/air (Koa) model: 3.4E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 199.1610 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.644 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.252 (BCF = 1.788) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 2.12E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.344E+014 hours (2.227E+013 days) Half-Life from Model Lake : 5.83E+015 hours (2.429E+014 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 0.034 1.29 1000 Water 25.1 900 1000 Soil 74.8 1.8e+003 1000 Sediment 0.107 8.1e+003 0 Persistence Time: 1.09e+003 hr
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