Try beta.chemspider
N-(2-Ethylphenyl)-2-[(1-pyrrolidinylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CCc1ccccc1NC(=O)c2c3c(sc2NC(=O)CN4CCCC4)CCCCC3
InChI=1S/C24H31N3O2S/c1-2-17-10-6-7-12-19(17)25-23(29)22-18-11-4-3-5-13-20(18)30-24(22)26-21(28)16-27-14-8-9-15-27/h6-7,10,12H,2-5,8-9,11,13-16H2,1H3,(H,25,29)(H,26,28)
FAOKABHKUYGBHZ-UHFFFAOYSA-N
CSID:2850616, http://www.chemspider.com/Chemical-Structure.2850616.html (accessed 13:44, Apr 26, 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) = 5.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 659.77 (Adapted Stein & Brown method) Melting Pt (deg C): 287.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.44E-015 (Modified Grain method) Subcooled liquid VP: 1.97E-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): 0.05917 log Kow used: 5.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21325 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.309E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.33 (KowWin est) Log Kaw used: -12.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.485 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9240 Biowin2 (Non-Linear Model) : 0.8649 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6709 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1510 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3319 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0153 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): 2.63E-010 Pa (1.97E-012 mm Hg) Log Koa (Koawin est ): 17.485 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14E+004 Octanol/air (Koa) model: 7.5E+004 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 = 278.2404 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.678 Min 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 : 1.792E+005 Log Koc: 5.253 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 = 3.407 (BCF = 2550) log Kow used: 5.33 (estimated) Volatilization from Water: Henry LC: 1.71E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.063E+010 hours (2.943E+009 days) Half-Life from Model Lake : 7.706E+011 hours (3.211E+010 days) Removal In Wastewater Treatment: Total removal: 85.72 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.99 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 0.00486 0.923 1000 Water 3.06 4.32e+003 1000 Soil 66.9 8.64e+003 1000 Sediment 30.1 3.89e+004 0 Persistence Time: 7.27e+003 hr
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