Try beta.chemspider
2-{[4-(2-Methyl-2-propanyl)benzoyl]amino}-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CC(C)(C)c1ccc(cc1)C(=O)Nc2c(c3c(s2)CCCCCC3)C(=O)N
InChI=1S/C22H28N2O2S/c1-22(2,3)15-12-10-14(11-13-15)20(26)24-21-18(19(23)25)16-8-6-4-5-7-9-17(16)27-21/h10-13H,4-9H2,1-3H3,(H2,23,25)(H,24,26)
ZXFNAPKMGROECE-UHFFFAOYSA-N
CSID:1618259, http://www.chemspider.com/Chemical-Structure.1618259.html (accessed 12:57, Apr 24, 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) = 6.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.62 (Adapted Stein & Brown method) Melting Pt (deg C): 263.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-013 (Modified Grain method) Subcooled liquid VP: 4.39E-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): 0.02259 log Kow used: 6.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1264 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.419E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.12 (KowWin est) Log Kaw used: -10.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.239 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9102 Biowin2 (Non-Linear Model) : 0.9139 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8791 (months ) Biowin4 (Primary Survey Model) : 3.4133 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1094 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9780 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): 5.85E-009 Pa (4.39E-011 mm Hg) Log Koa (Koawin est ): 16.239 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 513 Octanol/air (Koa) model: 4.26E+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 = 181.8438 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.706 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 : 1.723E+004 Log Koc: 4.236 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 = 4.013 (BCF = 1.031e+004) log Kow used: 6.12 (estimated) Volatilization from Water: Henry LC: 1.86E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.173E+008 hours (2.572E+007 days) Half-Life from Model Lake : 6.734E+009 hours (2.806E+008 days) Removal In Wastewater Treatment: Total removal: 92.60 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.83 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 0.0144 1.41 1000 Water 2.6 1.44e+003 1000 Soil 37.4 2.88e+003 1000 Sediment 60 1.3e+004 0 Persistence Time: 4.09e+003 hr
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