Try beta.chemspider
2-{[(2,5-Dimethylphenoxy)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Cc1ccc(c(c1)OCC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N)C
InChI=1S/C19H22N2O3S/c1-11-7-8-12(2)14(9-11)24-10-16(22)21-19-17(18(20)23)13-5-3-4-6-15(13)25-19/h7-9H,3-6,10H2,1-2H3,(H2,20,23)(H,21,22)
JMJARHNEJGXHBN-UHFFFAOYSA-N
CSID:899970, http://www.chemspider.com/Chemical-Structure.899970.html (accessed 12:10, 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.32 (Adapted Stein & Brown method) Melting Pt (deg C): 257.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.86E-013 (Modified Grain method) Subcooled liquid VP: 9.77E-011 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): 0.8673 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3693 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.71E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.555E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -11.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.951 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3478 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9411 (months ) Biowin4 (Primary Survey Model) : 3.5444 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1793 Biowin6 (MITI Non-Linear Model): 0.0431 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6091 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): 1.3E-008 Pa (9.77E-011 mm Hg) Log Koa (Koawin est ): 15.951 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 230 Octanol/air (Koa) model: 2.19E+003 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 = 211.6688 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.606 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 : 3527 Log Koc: 3.547 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 = 2.729 (BCF = 535.4) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 7.71E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.438E+010 hours (5.991E+008 days) Half-Life from Model Lake : 1.568E+011 hours (6.535E+009 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 0.00461 1.21 1000 Water 8.4 1.44e+003 1000 Soil 84.2 2.88e+003 1000 Sediment 7.39 1.3e+004 0 Persistence Time: 2.78e+003 hr
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