Try beta.chemspider
4-Oxo-4-{[3-(phenylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino}butanoic acid
c1ccc(cc1)NC(=O)c2c3c(sc2NC(=O)CCC(=O)O)CCCCC3
InChI=1S/C20H22N2O4S/c23-16(11-12-17(24)25)22-20-18(14-9-5-2-6-10-15(14)27-20)19(26)21-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H,21,26)(H,22,23)(H,24,25)
ITRHUIJAZOOGTM-UHFFFAOYSA-N
CSID:2826361, http://www.chemspider.com/Chemical-Structure.2826361.html (accessed 10:37, Apr 25, 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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 663.17 (Adapted Stein & Brown method) Melting Pt (deg C): 288.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-015 (Modified Grain method) Subcooled liquid VP: 1.6E-012 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): 1.108 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.25 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.674E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -15.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.345 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2940 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4736 (weeks-months) Biowin4 (Primary Survey Model) : 3.9544 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0845 Biowin6 (MITI Non-Linear Model): 0.0218 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9235 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): 2.13E-010 Pa (1.6E-012 mm Hg) Log Koa (Koawin est ): 19.345 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.41E+004 Octanol/air (Koa) model: 5.43E+006 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 = 190.5430 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.674 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 : 1043 Log Koc: 3.018 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 = 0.500 (BCF = 3.162) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 1.49E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.725E+013 hours (3.219E+012 days) Half-Life from Model Lake : 8.427E+014 hours (3.511E+013 days) Removal In Wastewater Treatment: Total removal: 36.33 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.96 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 0.000125 1.35 1000 Water 10.8 900 1000 Soil 85.8 1.8e+003 1000 Sediment 3.44 8.1e+003 0 Persistence Time: 1.9e+003 hr
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