Try beta.chemspider
2-[(Cyclopentylcarbonyl)amino]-6-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CCC(C)(C)C1CCc2c(sc(c2C(=O)N)NC(=O)C3CCCC3)C1
InChI=1S/C20H30N2O2S/c1-4-20(2,3)13-9-10-14-15(11-13)25-19(16(14)17(21)23)22-18(24)12-7-5-6-8-12/h12-13H,4-11H2,1-3H3,(H2,21,23)(H,22,24)
UDWAZMZPFUANMP-UHFFFAOYSA-N
CSID:3029833, http://www.chemspider.com/Chemical-Structure.3029833.html (accessed 19:47, May 21, 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) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.57 (Adapted Stein & Brown method) Melting Pt (deg C): 242.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-012 (Modified Grain method) Subcooled liquid VP: 6.14E-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): 0.4804 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 343.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.671E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -7.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.891 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8113 Biowin2 (Non-Linear Model) : 0.8206 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0775 (months ) Biowin4 (Primary Survey Model) : 3.5821 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1681 Biowin6 (MITI Non-Linear Model): 0.0201 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6078 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): 8.19E-008 Pa (6.14E-010 mm Hg) Log Koa (Koawin est ): 11.891 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 36.6 Octanol/air (Koa) model: 0.191 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.939 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.2589 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.915 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.774E+004 Log Koc: 4.990 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 = 2.938 (BCF = 866.2) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 1.65E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.756E+005 hours (2.815E+004 days) Half-Life from Model Lake : 7.371E+006 hours (3.071E+005 days) Removal In Wastewater Treatment: Total removal: 66.90 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.29 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 0.0274 1.22 1000 Water 10.5 1.44e+003 1000 Soil 72.3 2.88e+003 1000 Sediment 17.2 1.3e+004 0 Persistence Time: 2e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight