Try beta.chemspider
2-[(2,2-Dimethylpropanoyl)amino]-N-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CC(C)(C)C(=O)Nc1c(c2c(s1)CCCCC2)C(=O)Nc3ccccc3
InChI=1S/C21H26N2O2S/c1-21(2,3)20(25)23-19-17(15-12-8-5-9-13-16(15)26-19)18(24)22-14-10-6-4-7-11-14/h4,6-7,10-11H,5,8-9,12-13H2,1-3H3,(H,22,24)(H,23,25)
LAWGYCZQUIHHFL-UHFFFAOYSA-N
CSID:898468, http://www.chemspider.com/Chemical-Structure.898468.html (accessed 01:42, Jul 4, 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) = 5.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 592.34 (Adapted Stein & Brown method) Melting Pt (deg C): 255.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.55E-013 (Modified Grain method) Subcooled liquid VP: 1.17E-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): 0.05776 log Kow used: 5.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.048524 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.54E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.996E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.74 (KowWin est) Log Kaw used: -9.839 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.579 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0450 Biowin2 (Non-Linear Model) : 0.9874 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9322 (months ) Biowin4 (Primary Survey Model) : 3.4384 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0791 Biowin6 (MITI Non-Linear Model): 0.0075 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7352 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): 1.56E-008 Pa (1.17E-010 mm Hg) Log Koa (Koawin est ): 15.579 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 192 Octanol/air (Koa) model: 931 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 = 188.0206 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.683 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 : 2.551E+004 Log Koc: 4.407 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 = 3.723 (BCF = 5288) log Kow used: 5.74 (estimated) Volatilization from Water: Henry LC: 3.54E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.184E+008 hours (1.326E+007 days) Half-Life from Model Lake : 3.473E+009 hours (1.447E+008 days) Removal In Wastewater Treatment: Total removal: 90.65 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.89 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 0.0158 1.37 1000 Water 3.92 1.44e+003 1000 Soil 44.2 2.88e+003 1000 Sediment 51.8 1.3e+004 0 Persistence Time: 3.52e+003 hr
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