2-[(Adamantan-1-ylcarbonyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CCCC1CCc2c(sc(c2C(=O)N)NC(=O)C34CC5CC(C3)CC(C5)C4)C1
InChI=1S/C23H32N2O2S/c1-2-3-13-4-5-17-18(9-13)28-21(19(17)20(24)26)25-22(27)23-10-14-6-15(11-23)8-16(7-14)12-23/h13-16H,2-12H2,1H3,(H2,24,26)(H,25,27)
NNIQESUFOAKTMF-UHFFFAOYSA-N
CSID:3406016, http://www.chemspider.com/Chemical-Structure.3406016.html (accessed 00:35, Apr 20, 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) = 6.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.30 (Adapted Stein & Brown method) Melting Pt (deg C): 263.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-013 (Modified Grain method) Subcooled liquid VP: 4.22E-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): 0.0189 log Kow used: 6.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.03604 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.31E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.845E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.10 (KowWin est) Log Kaw used: -9.663 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.763 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9025 Biowin2 (Non-Linear Model) : 0.8942 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8437 (months ) Biowin4 (Primary Survey Model) : 3.3902 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0170 Biowin6 (MITI Non-Linear Model): 0.0061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5874 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): 5.63E-009 Pa (4.22E-011 mm Hg) Log Koa (Koawin est ): 15.763 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 533 Octanol/air (Koa) model: 1.42E+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 = 208.0366 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.617 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 : 9.944E+004 Log Koc: 4.998 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 = 3.994 (BCF = 9863) log Kow used: 6.10 (estimated) Volatilization from Water: Henry LC: 5.31E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.207E+008 hours (9.195E+006 days) Half-Life from Model Lake : 2.407E+009 hours (1.003E+008 days) Removal In Wastewater Treatment: Total removal: 92.54 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.77 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 0.0136 1.23 1000 Water 2.68 1.44e+003 1000 Soil 36.8 2.88e+003 1000 Sediment 60.5 1.3e+004 0 Persistence Time: 3.99e+003 hr
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